Chem
J-GLOBAL ID:200907062552712205
Nikkaji number:J783.386E
Carba-NAD+
カルバNAD+
Download MOL file
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:
C22 H29 N6 [N+]O12 [O-]P2
Molecular formula furigana:
C22-H29-N7-O13-P2
Molecular weight:
661.458
InChI:
InChI=1S/C22H29N7O13P2/c23-19-14-21(26-8-25-19)29(9-27-14)22-18(33)17(32)13(41-22)7-40-44(37,38)42-43(35,36)39-6-11-4-12(16(31)15(11)30)28-3-1-2-10(5-28)20(24)34/h1-3,5,8-9,11-13,15-18,22,30-33H,4,6-7H2,(H5-,23,24,25,26,34,35,36,37,38)/t11-,12-,13-,15-,16+,17-,18-,22-/m1/s1
InChI key:
DGPLSUKWXXSBCU-VGXGLJSLSA-N
SMILES:
NC(=O)c1ccc[n+](c1)[C@@H]1C[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Systematic name (4):
3-カルバモイル-1-[(1R)-4β-[[(5′-アデニリルオキシ)オキシラトホスフィニル]オキシメチル]-2α,3α-ジヒドロキシシクロペンチル]ピリジニウム
3-(アミノカルボニル)-1-[5-O-[(5′-アデニリルオキシ)オキシラトホスフィニル]-4-O-カルバ-1-デオキシ-β-D-リボフラノース-1-イル]ピリジニウム
1-[(1R,2S,3R,4R)-4-{[({[(2R,3S,4R,5R)-5-(6-アミノ-9H-プリン-9-イル)-3,4-ジヒドロキシオキソラン-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}-2,3-ジヒドロキシシクロペンチル]-3-カルバモイル-1λ5 -ピリジン-1-イリウム
1-[(1R,2S,3R,4R)-4-{[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]methyl}-2,3-dihydroxycyclopentyl]-3-carbamoyl-1λ5 -pyridin-1-ylium
Other name (4):
カルバNAD+
Carba-NAD+
3-Carbamoyl-1-[(1R)-4β-[[(5′-adenylyloxy)oxylatophosphinyl]oxymethyl]-2α,3α-dihydroxycyclopentyl]pyridinium
3-(Aminocarbonyl)-1-[5-O-[(5′-adenylyloxy)oxylatophosphinyl]-4-O-carba-1-deoxy-β-D-ribofuranose-1-yl]pyridinium
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