Chem
J-GLOBAL ID：200907029559272661   Nikkaji number：J791.491A

ε-NAD+

1,N6-エテノNAD
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C23H27N6[N+]O13[O-]P2
Molecular formula furigana： C23-H27-N7-O14-P2
Molecular weight： 687.452
InChI： InChI=1S/C23H27N7O14P2/c24-19(35)11-2-1-4-28(6-11)22-17(33)15(31)12(42-22)7-40-45(36,37)44-46(38,39)41-8-13-16(32)18(34)23(43-13)30-10-26-14-20-25-3-5-29(20)9-27-21(14)30/h1-6,9-10,12-13,15-18,22-23,31-34H,7-8H2,(H3-,24,35,36,37,38,39)/t12-,13-,15-,16-,17-,18-,22-,23-/m1/s1
InChI key： JCDBQDNBEQHDHK-BSLNIGMPSA-N
SMILES： NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2ncn2ccnc32)[C@@H](O)[C@H]1O
Systematic name  (4)：
  • 3-(アミノカルボニル)-1-[5-O-[[1-[3H-イミダゾ[2,1-i]プリン-3-イル]-1-デオキシ-β-D-リボフラノース-5-O-イル]ホスホニルオキシ(オキシラト)ホスフィニル]-β-D-リボフラノシル]ピリジニウム
  • 3-(アミノカルボニル)-1-[5-O-[[[[[1-(3H-イミダゾ[2,1-i]プリン-3-イル)-1,5-ジデオキシ-β-D-リボフラノース-5-イル]オキシ]ヒドロキシホスフィニル]オキシ]オキシラトホスフィニル]-β-D-リボフラノシル]ピリジニウム
  • 3-カルバモイル-1-[(2R,3R,4S,5R)-5-{[({[(2R,3S,4R,5R)-3,4-ジヒドロキシ-5-{3H-イミダゾ[2,1-f]プリン-3-イル}オキソラン-2-イル]メトキシ}(ヒドロキシ)ホスホリル ホスホナト)オキシ]メチル}-3,4-ジヒドロキシオキソラン-2-イル]-1λ5-ピリジン-1-イリウム
  • 3-carbamoyl-1-[(2R,3R,4S,5R)-5-{[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{3H-imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-1λ5-pyridin-1-ylium
Other name (7)：
  • ε-NAD+
  • 3-(Aminocarbonyl)-1-[5-O-[[1-[3H-imidazo[2,1-i]purin-3-yl]-1-deoxy-β-D-ribofuranos-5-O-yl]phosphonyloxy(oxylato)phosphinyl]-β-D-ribofuranosyl]pyridinium
  • 1,N6-エテノNAD
  • 1,N6-Etheno-NAD
  • 3-(Aminocarbonyl)-1-[5-O-[[[[[1-(3H-imidazo[2,1-i]purine-3-yl)-1,5-dideoxy-β-D-ribofuranose-5-yl]oxy]hydroxyphosphinyl]oxy]oxylatophosphinyl]-β-D-ribofuranosyl]pyridinium
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