Chem
J-GLOBAL ID:200907026690215100   Nikkaji number:J712.956D

2′-O-[[2-[3-[3′,6′-Dihydroxy-3-oxospiro[isobenzofuran-1(3H),9′-[9H]xanthen]-5-yl]thioureido]ethyl]carbamoyl]adenosine 5′-triphosphoric acid

2′-O-[[2-[3-[3′,6′-ジヒドロキシ-3-オキソスピロ[イソベンゾフラン-1(3H),9′-[9H]キサンテン]-5-イル]チオウレイド]エチル]カルバモイル]アデノシン5′-三りん酸
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: C34H33N8O19P3S
Molecular formula furigana: C34-H33-N8-O19-P3-S
Molecular weight: 982.660
InChI: InChI=1S/C34H33N8O19P3S/c35-28-25-29(39-13-38-28)42(14-40-25)30-27(26(45)24(57-30)12-55-63(51,52)61-64(53,54)60-62(48,49)50)58-33(47)37-8-7-36-32(65)41-15-1-4-19-18(9-15)31(46)59-34(19)20-5-2-16(43)10-22(20)56-23-11-17(44)3-6-21(23)34/h1-6,9-11,13-14,24,26-27,30,43-45H,7-8,12H2,(H,37,47)(H,51,52)(H,53,54)(H2,35,38,39)(H2,36,41,65)(H2,48,49,50)/t24-,26-,27-,30-/m1/s1
InChI key: XQPRYVOGNLMFDC-BQOYKFDPSA-N
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1OC(=O)NCCNC(=S)Nc1ccc2c(c1)C(=O)OC12c2ccc(O)cc2Oc2cc(O)ccc12
Systematic name  (3):
  • 2′-O-[[2-[3-[3′,6′-ジヒドロキシ-3-オキソスピロ[イソベンゾフラン-1(3H),9′-[9H]キサンテン]-5-イル]チオウレイド]エチル]カルバモイル]アデノシン5′-三りん酸
  • ({[({[(2R,3R,4R,5R)-5-(6-アミノ-9H-プリン-9-イル)-4-[({2-[({3',6'-ジヒドロキシ-3-オキソ-3H-スピロ[2-ベンゾフラン-1,9'-キサンテン]-5-イル}カルバモチオイル)アミノ]エチル}カルバモイル)オキシ]-3-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)オキシ](ヒドロキシ)ホスホリル}オキシ)ホスホン酸
  • ({[({[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-[({2-[({3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl}carbamothioyl)amino]ethyl}carbamoyl)oxy]-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
Other name (1):
  • 2′-O-[[2-[3-[3′,6′-Dihydroxy-3-oxospiro[isobenzofuran-1(3H),9′-[9H]xanthen]-5-yl]thioureido]ethyl]carbamoyl]adenosine 5′-triphosphoric acid
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