Chem
J-GLOBAL ID：200907059477352957   Nikkaji number：J1.155.634E

8-Demethyl-8-[(acetylamino)thio]riboflavin 5′-diphosphoric acid P2-(5′-adenosyl) ester

8-デメチル-8-[(アセチルアミノ)チオ]リボフラビン5′-二りん酸P2-(5′-アデノシル)
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： C28H34N10O16P2S
Molecular formula furigana： C28-H34-N10-O16-P2-S
Molecular weight： 860.640
InChI： InChI=1S/C28H34N10O16P2S/c1-10-3-12-13(4-17(10)57-36-11(2)39)37(25-19(33-12)26(45)35-28(46)34-25)5-14(40)20(42)15(41)6-51-55(47,48)54-56(49,50)52-7-16-21(43)22(44)27(53-16)38-9-32-18-23(29)30-8-31-24(18)38/h3-4,8-9,14-16,20-22,27,40-44H,5-7H2,1-2H3,(H,36,39)(H,47,48)(H,49,50)(H2,29,30,31)(H,35,45,46)/t14-,15+,16+,20-,21+,22+,27+/m0/s1
InChI key： XJKTYRWBWVVJLD-UMEGGYIQSA-N
SMILES： CC(=O)NSc1cc2n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c3nc(=O)[nH]c(=O)c3nc2cc1C
Systematic name  (3)：
  • 8-デメチル-8-[(アセチルアミノ)チオ]リボフラビン5′-二りん酸P2-(5′-アデノシル)
  • {[(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}[({[(2R,3S,4S)-5-[8-(アセトアミドスルファニル)-7-メチル-2,4-ジオキソ-2H,3H,4H,10H-ベンゾ[g]プテリジン-10-イル]-2,3,4-トリヒドロキシペンチル]オキシ}(ヒドロキシ)ホスホリル)オキシ]ホスフィン酸
  • {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(2R,3S,4S)-5-[8-(acetamidosulfanyl)-7-methyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid
Other name (1)：
  • 8-Demethyl-8-[(acetylamino)thio]riboflavin 5′-diphosphoric acid P2-(5′-adenosyl) ester
Thsaurus map：
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