Chem
J-GLOBAL ID:200907004462111644   Nikkaji number:J2.389.616H

Adenosine 3′-phosphoric acid 5′-[diphosphoric acid P2-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-[[(2R)-1,3-dioxo-2-methyl-3-hydroxypropyl]thio]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-[[(2R)-1,3-ジオキソ-2-メチル-3-ヒドロキシプロピル]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: C25H40N7O19P3S
Molecular formula furigana: C25-H40-N7-O19-P3-S
Molecular weight: 867.610
InChI: InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13-,16-,17-,18?,22-/m1/s1
InChI key: MZFOKIKEPGUZEN-NRDFPWKNSA-N
SMILES: C[C@H](C(=O)O)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(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
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-[[(2R)-1,3-ジオキソ-2-メチル-3-ヒドロキシプロピル]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)-3-{[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-アミノ-9H-プリン-9-イル)-4-ヒドロキシ-3-(ホスホノオキシ)オキソラン-2-イル]メトキシ}(ヒドロキシ)ホスホリル)オキシ](ヒドロキシ)ホスホリル}オキシ)メチル]-2-ヒドロキシ-3-メチルブタンアミド}プロパンアミド)エチル]スルファニル}-2-メチル-3-オキソプロパン酸
  • (2R)-3-{[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-2-methyl-3-oxopropanoic acid
Other name (1):
  • Adenosine 3′-phosphoric acid 5′-[diphosphoric acid P2-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-[[(2R)-1,3-dioxo-2-methyl-3-hydroxypropyl]thio]ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester
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