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Isotopically Labeled Compounds

Chemicals to which isotopes have been attached in order to label specific atoms. Isotopically labeled compounds are commonly used in synthetic chemistry, characterization techniques such as NMR, and biology.

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1

Rivastigmine-d4 Tartrate Salt, TRC

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Molecular Weight (g/mol) 404.45
InChI Formula InChI=1S/C14H22N2O2.C4H6O6/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4;5-1(3(7)8)2(6)4(9)10/h7-11H,6H2,1-5H3;1-2,5-6H,(H,7,8)(H,9,10)/t11-;1-,2-/m01/s1/i3D2,4D2;
Chemical Name or Material Rivastigmine-d4 Tartrate Salt
SMILES CCN(C)C(OC1=CC([C@H](C)N(C([2H])([2H])[H])C([2H])([2H])[H])=CC=C1)=O.O[C@@H](C(O)=O)[C@H](C(O)=O)O
Synonym N-Ethyl-N-methylcarbamic Acid 3-[(1S)-1-(Dimethylamino)ethyl]phenyl Ester-d4 (2R,3R)-2,3-Dihydroxybutanedioate,(S)-Ethylmethylcarbamic Acid 3-[1-(Dimethylamino)ethyl]phenyl Ester-d4 [R-(R*,R*)]-2,3-Dihydroxybutanedioate
Recommended Storage -20°C
Molecular Formula C18H24D4N2O8
2

Trimebutine-d9 Maleate Salt, TRC

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Molecular Weight (g/mol) 512.6
InChI Formula InChI=1S/C22H29NO5.C4H4O4/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5;5-3(6)1-2-4(7)8/h8-14H,7,15H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/i4D3,5D3,6D3;
Chemical Name or Material Trimebutine-d9 Maleate Salt
SMILES [2H]C([2H])([2H])Oc1cc(cc(OC([2H])([2H])[2H])c1OC([2H])([2H])[2H])C(=O)OCC(CC)(N(C)C)c2ccccc2.OC(=O)\C=C/C(=O)O
Synonym 3,4,5-Trimethoxybenzoic Acid 2-(Dimethylamino)-2-phenylbutyl Ester-d9 Maleate Salt,TM-906-d9,Cerekinon-d9,Debridat-d9,Digerent-d9,Modulon-d9,Polibutin-d9,Spabucol-d9,Transacalm-d9
IUPAC Name [2-(dimethylamino)-2-phenyl-butyl] 3,4,5-tris(trideuteriomethoxy)benzoate;maleic acid
Molecular Formula C22 H20 D9 N O5 . C4 H4 O4
Formula Weight 512.272
3

Cromolyn-d5 Disodium Salt, TRC

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Molecular Weight (g/mol) 517.36
InChI Formula InChI=1S/C23H16O11.2Na/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30;;/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30);;/q;2*+1/p-2/i9D2,10D2,11D;;
Chemical Name or Material Cromolyn-d5 Disodium Salt
SMILES O=C1C=C(C(O[Na])=O)OC2=C1C(OC([2H])([2H])C([2H])(O)C([2H])([2H])OC3=C(C(C=C(C(O[Na])=O)O4)=O)C4=CC=C3)=CC=C2
Synonym Cromolyn-d5 Sodium,Sodium Cromoglycate-d5,5,5’-[(2-Hydroxy-1,3-propanediyl)bis(oxy)]bis[4-oxo-4H-1-benzopyran-2-carboxylic Acid]-d5 Disodium Salt,DSCG-d5,FPL-670-d5,Alloptrex-d5,Allergocrom-d5,Nalcrom-d5
Recommended Storage -20°C
IUPAC Name disodium;5-[3-(2-carboxylato-4-oxochromen-5-yl)oxy-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
Molecular Formula C23H9D5Na2O11
4

Citicoline-d9 Sodium Salt, TRC

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Molecular Weight (g/mol) 519.361
InChI Formula InChI=1S/C14H26N4O11P2.Na/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21;/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25);/q;+1/p-1/t9-,11-,12-,13-;/m1./s1/i1D3,2D3,3D3;
Chemical Name or Material Citicoline-d9 Sodium Salt
SMILES [2H]C([2H])([2H])[N+](CCOP(=O)(O[Na])OP(=O)([O-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N)(C([2H])([2H])[2H])C([2H])([2H])[2H]
Synonym Cytidine 5'-(Trihydrogen Diphosphate) P'-[2-(Trimethylammonio-d9)ethyl] Ester Inner Salt Sodium Salt,Acticolin-d9,Brassel-d9,Cebroton-d9,Cidifos-d9,Citicoline-d9 Sodium,Flussorex-d9,Gerolin-d9,IP 302-d9 Sodium,Logan-d9,Neurotron-d9,Sinkron-d9
Recommended Storage -20°C
IUPAC Name [[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[2-[tris(trideuteriomethyl)azaniumyl]ethoxy]phosphoryl]oxysodium
Molecular Formula C14 D9 H16 N4 Na O11 P2
Formula Weight 519.146
5

Catharanthine-d3 Tartrate Salt, TRC

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Molecular Weight (g/mol) 339.4515009
InChI Formula InChI=1S/C21H24N2O2.C4H6O6/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18;5-1(3(7)8)2(6)4(9)10/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t13?,19-,21+;/m1./s1/i2D3;
Chemical Name or Material Catharanthine-d3 Tartrate Salt
SMILES O[C](C(O)=O)C(C(O)=O)O.O=C(OC([2H])([2H])[2H])[C@@]1(C2)C3=C(CCN4[C@@H]1C(CC)=CC2C4)C5=CC=CC=C5N3
Recommended Storage +4°C
IUPAC Name 2,3-dihydroxybutanedioic acid;trideuteriomethyl (1R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate
Molecular Formula C21H21D3N2O2 (C4H6O6 )
6

Tazobactam Sodium Salt-15N3, TRC

Molecular Formula: C10H11N15N3NaO5S Molecular Weight (g/mol): 325.25 SMILES: [H][C@@]1(CC2=O)N2[C@@H](C(O[Na])=O)[C@@](C[15N]3C=C[15N]=[15N]3)(C)S1(=O)=O

Molecular Weight (g/mol) 325.25
SMILES [H][C@@]1(CC2=O)N2[C@@H](C(O[Na])=O)[C@@](C[15N]3C=C[15N]=[15N]3)(C)S1(=O)=O
Molecular Formula C10H11N15N3NaO5S
7

Tetracaine-d6 Dihydrochloride Salt, TRC

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Molecular Weight (g/mol) 343.32
InChI Formula InChI=1S/C15H24N2O2.2ClH/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3;;/h6-9,16H,4-5,10-12H2,1-3H3;2*1H/i2D3,3D3;;
Chemical Name or Material Tetracaine-d6 Dihydrochloride Salt
SMILES O=C(OCCN(C([2H])([2H])[2H])C([2H])([2H])[2H])C1=CC=C(NCCCC)C=C1.[2HCl]
Synonym 4-(Butylamino)benzoic Acid-d6 2-(Dimethylamino)ethyl Ester Dihydrochloride Salt,2-Dimethylaminoethanol-d6 4-n-Butylaminobenzoate Dihydrochloride Salt,Amethocaine-d6 Dihydrochloride Salt,Amethocaine-d6 Dihydrochloride Salt,Anacel-d6 Dihydrochloride Salt,Anethain-d6 Dihydrochloride Salt,Anethaine-d6 Dihydrochloride Salt,Butethanol-d6 Dihydrochloride Salt,Curtacain-d6 Dihydrochloride Salt,Decicain-d6 Dihydrochloride Salt,Decicaine-d6 Dihydrochloride Salt,Dessicain-d6 Dihydrochloride Salt,Dianguang-d6 Dihydrochloride Salt,Dicaine-d6 Dihydrochloride Salt,Dikain-d6 Dihydrochloride Salt,Intercaine-d6 Dihydrochloride Salt,Leocaine-d6 Dihydrochloride Salt,Menonasal-d6 Dihydrochloride Salt,Niphanoid-d6 Dihydrochloride Salt,Pantocain-d6 Dihydrochloride Salt,Pantocaine-d6 Dihydrochloride Salt,Pantocaine-d6 Dihydrochloride Salt
Recommended Storage +4°C
IUPAC Name 2-(bis(methyl-d3)amino)ethyl 4-(butylamino)benzoate dihydrochloride
Molecular Formula C15H20D6Cl2N2O2
Formula Weight 342.17
8

Rosuvastatin-d6 Sodium Salt, TRC

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Percent Purity >95
Molecular Weight (g/mol) 509.56
InChI Formula InChI=1S/C22H28FN3O6S.Na/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);/q;+1/p-1/b10-9+;/t16-,17-;/m0./s1/i1D3,2D3;
Chemical Name or Material Rosuvastatin-d6 Sodium Salt
SMILES FC1=CC=C(C2=NC(N(C)S(=O)(C)=O)=NC(C(C([2H])([2H])[2H])C([2H])([2H])[2H])=C2/C=C/[C@H](O)C[C@H](O)CC(O[Na])=O)C=C1
Synonym 7-[4-(4-Fluorophenyl)-6-(1-methylethyl-d6)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]-3,5-dihydroxy-6-heptenoic Acid Sodium Salt
Purity Grade Notes HPLC
Recommended Storage -20°C
Molecular Formula C22H21D6FN3NaO6S
9

Chloroquine-d4 Phosphate Salt, TRC

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Percent Purity >95
Molecular Weight (g/mol) 323.9098
InChI Formula InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/i6D2,12D2
Chemical Name or Material Chloroquine-d4 Phosphate Salt
SMILES ClC1=CC=C2C(N=CC=C2NC(CC([2H])(C([2H])(N(CC)CC)[2H])[2H])C)=C1
Synonym N4-(7-Chloro-4-quinolinyl)-N1,N1-diethyl-1,4-pentanediamine-d4 Phosphate Salt,Aralen-d4 Phosphate Salt,Aralen-d4 Phosphate,Arechin-d4,Avloclor-d4,Bemaphate-d4,Chingamin-d4,Chingamin-d4 Phosphate,SN 7618-d4,Sanoquin-d4,Tanakan-d4
Purity Grade Notes HPLC
Recommended Storage -20°C
IUPAC Name 4-N-(7-chloroquinolin-4-yl)-1,1,2,2-tetradeuterio-1-N,1-N-diethylpentane-1,4-diamine
Molecular Formula C18H22D4ClN3 •xH3PO4
10

Rabeprazole-d3 Sodium Salt, TRC

Molecular Formula: C18H17D3N3NaO3S Molecular Weight (g/mol): 384.44 Synonym: 2-[[[(4-(3-Methoxy-d3)propoxy)-3-methyl-2-pyridinyl]methyl]sulfinyl]-1H-benzimidazole Sodium Salt SMILES: CC(C(OCCCOC([2H])([2H])[2H])=CC=N1)=C1CS(C(N2[Na])=NC3=C2C=CC=C3)=O

Molecular Weight (g/mol) 384.44
SMILES CC(C(OCCCOC([2H])([2H])[2H])=CC=N1)=C1CS(C(N2[Na])=NC3=C2C=CC=C3)=O
Synonym 2-[[[(4-(3-Methoxy-d3)propoxy)-3-methyl-2-pyridinyl]methyl]sulfinyl]-1H-benzimidazole Sodium Salt
Molecular Formula C18H17D3N3NaO3S
11

Fosamprenavir-d4 Calcium Salt, TRC

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Molecular Weight (g/mol) 627.69
InChI Formula InChI=1S/C25H36N3O9PS.Ca/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21;/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32);/q;+2/p-2/t21-,23+,24-;/m1./s1/i13D2,17D2;
Chemical Name or Material Fosamprenavir-d4 Calcium Salt
SMILES O=C(N[C@@H](CC1=CC=CC=C1)[C@H](OP([O-])([O-])=O)CN(CC(C)C)S(C2=CC=C(N)C=C2)(=O)=O)O[C@H]3C([2H])([2H])OC([2H])([2H])C3.[Ca+2]
Synonym GW-433908G-d4,Lexiva-d4,Telzir-d4
Recommended Storage -20°C
Molecular Formula C25H30D4CaN3O9PS
12

Chlorpheniramine-d4 Maleate Salt, TRC

Molecular Formula: C20H19D4ClN2O4 Molecular Weight (g/mol): 394.89 Synonym: 2-[p-Chloro-α-(2-dimethyl-aminoethyl-d4)benzyl]pyridine Maleate Salt,1-(p-Chlorophenyl)-1-(2-pyridil)-3-dimethylaminopropane-d4 Maleate Salt,Allergisan-d4,Piriton-d4,Teldrin-d4 IUPAC Name: (Z)-but-2-enedioic acid;3-(4-chlorophenyl)-1,1,2,2-tetradeuterio-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine SMILES: ClC(C=C1)=CC=C1C(C([2H])([2H])C([2H])([2H])N(C)C)C2=CC=CC=N2.O=C(O)/C=C\C(O)=O

Molecular Weight (g/mol) 394.89
SMILES ClC(C=C1)=CC=C1C(C([2H])([2H])C([2H])([2H])N(C)C)C2=CC=CC=N2.O=C(O)/C=C\C(O)=O
Synonym 2-[p-Chloro-α-(2-dimethyl-aminoethyl-d4)benzyl]pyridine Maleate Salt,1-(p-Chlorophenyl)-1-(2-pyridil)-3-dimethylaminopropane-d4 Maleate Salt,Allergisan-d4,Piriton-d4,Teldrin-d4
IUPAC Name (Z)-but-2-enedioic acid;3-(4-chlorophenyl)-1,1,2,2-tetradeuterio-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine
Molecular Formula C20H19D4ClN2O4
13

Pemetrexed-d5 Disodium Salt, TRC

Molecular Formula: C20H14D5N5Na2O6 Molecular Weight (g/mol): 476.41 Synonym: N-[4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic Acid-d5 Sodium Salt,N-[4-[(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic Acid-d5 Disodium,Alimta-d5,LY 231514-d5,LY 231514-d5 Disodium,Pemetrexed-d5 Sodium,Rolazar-d5,Tifolar-d5 SMILES: O=C1N=C(N)NC2=C1C(CCC3=CC=C(C(N[C@]([2H])(C(O[Na])=O)C([2H])([2H])C([2H])(C(O[Na])=O)[2H])=O)C=C3)=CN2

Molecular Weight (g/mol) 476.41
SMILES O=C1N=C(N)NC2=C1C(CCC3=CC=C(C(N[C@]([2H])(C(O[Na])=O)C([2H])([2H])C([2H])(C(O[Na])=O)[2H])=O)C=C3)=CN2
Synonym N-[4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic Acid-d5 Sodium Salt,N-[4-[(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic Acid-d5 Disodium,Alimta-d5,LY 231514-d5,LY 231514-d5 Disodium,Pemetrexed-d5 Sodium,Rolazar-d5,Tifolar-d5
Molecular Formula C20H14D5N5Na2O6
14

Melaminsulfone-d3 Sodium Salt, TRC

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Molecular Weight (g/mol) 322.33
InChI Formula InChI=1S/C12H15N3O4S.Na/c1-9-11(13-8-20(17,18)19)12(16)15(14(9)2)10-6-4-3-5-7-10;/h3-7,13H,8H2,1-2H3,(H,17,18,19);/q;+1/p-1/i2D3;
Chemical Name or Material Melaminsulfone-d3 Sodium Salt
SMILES [Na+].[2H]C([2H])([2H])N1N(C(=O)C(=C1C)NCS(=O)(=O)[O-])c2ccccc2
Synonym Pyrazogin-d3 Sodium Salt,Sodium 1-Phenyl-2,3-dimethylpyrazolone-4-aminomethanesulfonate-d3,Sulfamipyrine-d3 Sodiul Salt,Sulphamipyrin-d3 Sodium Salt,(Antipyrinylamino)methanesulfonic-d3 Acid Sodium Salt,1-Phenyl-2,3-dimethylpyrazolone-4-aminomethanesulfonic-d3 Acid Sodium Salt,2,3-Dimethyl-1-phenyl-3-pyrazolin-5-one-4-aminomethanesulfonic-d3 Acid Sodium Salt,2,3-Dimethyl-1-phenyl-3-pyrazolone-4-aminomethanesulfonic-d3 Acid Sodium Salt,Amizole-d3 Sodium Salt,Melaminsulfon-d3 Sodium Salt,[(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)amino]methanesulfonic-d3 Acid Monosodium Salt,(Antipyrinylamino)methanesulfonic Acid-d3 Sodium Salt,(Antipyrinylamino)methanesulfonic-d3 Acid Monosodium Salt,1-[(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)amino]methane
Recommended Storage +4°C
IUPAC Name sodium;[[3-methyl-5-oxo-1-phenyl-2-(trideuteriomethyl)pyrazol-4-yl]amino]methanesulfonate
Molecular Formula C12 D3 H11 N3 O4 S . Na
Formula Weight 322.0791
15

Montelukast-d6 Sodium Salt, TRC

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Molecular Weight (g/mol) 614.2
InChI Formula InChI=1S/C35H36ClNO3S.Na/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29;/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);/q;+1/p-1/b15-10+;/t32-;/m1./s1/i1D3,2D3;
Chemical Name or Material Montelukast-d6 Sodium Salt
SMILES ClC1=CC(N=C(/C=C/C2=CC=CC([C@H](SCC3(CC3)CC(O[Na])=O)CCC4=C(C(O)(C([2H])([2H])[2H])C([2H])([2H])[2H])C=CC=C4)=C2)C=C5)=C5C=C1
Synonym 1-[1-[[[(1R)-1-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl-d6)phenyl]propyl]thio]methyl]cyclopropaneacetic Acid Sodium Salt,MK-476-d6,Singulair
Recommended Storage -20°C
Molecular Formula C35H29D6ClNNaO3S