WI6

1,4,5,6-Tetrahydronicotinamide adenine dinucleotide

Created: 2023-10-04
Last modified:  2024-01-17

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Chemical Details

Formal Charge0
Atom Count75
Chiral Atom Count5
Bond Count79
Aromatic Bond Count10
2D diagram of WI6
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Chemical Component Summary

Name1,4,5,6-Tetrahydronicotinamide adenine dinucleotide
Synonyms[[(2R,3S,4R,5R)-5-[(3S)-3-aminocarbonyl-3,6-dihydro-2H-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Systematic Name (OpenEye OEToolkits)[[(2~{R},3~{S},4~{R},5~{R})-5-[(3~{S})-3-aminocarbonyl-3,6-dihydro-2~{H}-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{S},3~{R},4~{S},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
FormulaC21 H31 N7 O14 P2
Molecular Weight667.457
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385NC(=O)[CH]1CN(CC=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OCC3OC(C(O)C3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
SMILESOpenEye OEToolkits2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5CC=CC(C5)C(=O)N)O)O)O)O)N
Canonical SMILESCACTVS3.385 NC(=O)[C@@H]1CN(CC=C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OCC3OC(C(O)C3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
Canonical SMILESOpenEye OEToolkits2.0.7 c1nc(c2c(n1)n(cn2)[C@H]3[C@H]([C@H]([C@@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5CC=C[C@@H](C5)C(=O)N)O)O)O)O)N
InChIInChI1.06 InChI=1S/C21H31N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-2,7-11,13-16,20-21,29-32H,3-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t9-,10+,11?,13+,14?,15+,16?,20+,21?/m0/s1
InChIKeyInChI1.06 GFDCQHGWOHYWLP-XQYAFYQJSA-N