Chem
J-GLOBAL ID:200907048180930879   Nikkaji number:J1.682.321J

Adenosine 3′-phosphoric acid 5′-[diphosphoric acid P2-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-(spiro[2.2]pentane-1-ylacetylthio)ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester

アデノシン3′-りん酸5′-[二りん酸P2-[2,2-ジメチル-3-ヒドロキシ-3-[[2-[[2-(スピロ[2.2]ペンタン-1-イルアセチルチオ)エチル]アミノカルボニル]エチル]アミノカルボニル]プロピル]]
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: C28H44N7O17P3S
Molecular formula furigana: C28-H44-N7-O17-P3-S
Molecular weight: 875.670
InChI: InChI=1S/C28H44N7O17P3S/c1-27(2,22(39)25(40)31-6-3-17(36)30-7-8-56-18(37)9-15-10-28(15)4-5-28)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)35-14-34-19-23(29)32-13-33-24(19)35/h13-16,20-22,26,38-39H,3-12H2,1-2H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t15?,16-,20-,21-,22?,26-/m1/s1
InChI key: FETBTEHMHWFOMT-SZRPWBOJSA-N
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)CC1CC21CC2
Systematic name  (3):
  • アデノシン3′-りん酸5′-[二りん酸P2-[2,2-ジメチル-3-ヒドロキシ-3-[[2-[[2-(スピロ[2.2]ペンタン-1-イルアセチルチオ)エチル]アミノカルボニル]エチル]アミノカルボニル]プロピル]]
  • {[(2R,3S,4R,5R)-5-(6-アミノ-9H-プリン-9-イル)-4-ヒドロキシ-2-({[ヒドロキシ({[ヒドロキシ(3-ヒドロキシ-2,2-ジメチル-3-{[2-({2-[(2-{スピロ[2.2]ペンタン-1-イル}アセチル)スルファニル]エチル}カルバモイル)エチル]カルバモイル}プロポキシ)ホスホリル]オキシ})ホスホリル]オキシ}メチル)オキソラン-3-イル]オキシ}ホスホン酸
  • {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-{spiro[2.2]pentan-1-yl}acetyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Other name (1):
  • Adenosine 3′-phosphoric acid 5′-[diphosphoric acid P2-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-(spiro[2.2]pentane-1-ylacetylthio)ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester
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