(R)-{[(S)-([(2R,3R,4R,5R)-5-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl]-6-imino-6,9-dihydro-1H-purin-9-yl}-3,4-dihydroxyoxolan-2-yl]methyl phosphonato)]oxy}(phosphonatooxy)phosphinate

• ChemBase编号: 1436
• 分子式: C15H19N5O20P4------
• 平均质量: 713.227904
• 单一同位素质量: 712.95738455
• SMILES: N=c1n(cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]1O)[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O
• Canonical SMILES: O[C@@H]1[C@@H](O)[C@H](O[C@H]1n1cnc2c1ncn(c2=N)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)([O-])[O-])COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-]
• InChI: InChI=1S/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)/p-6/t5-,6-,8-,9+,10-,11-,14-,15-/m1/s1
• InChIKey: RKNHJBVBFHDXGR-QBPNNELESA-H

名称和登记号

名称

• IUPAC标准名: (R)-{[(S)-([(2R,3R,4R,5R)-5-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl]-6-imino-6,9-dihydro-1H-purin-9-yl}-3,4-dihydroxyoxolan-2-yl]methyl phosphonato)]oxy}(phosphonatooxy)phosphinate
• IUPAC传统名: phosphoribosyl atp
• 别名: Phosphoribosyl Atp

登记号

• PubChem SID: 160964895; 46507757
• PubChem CID: 46936182

理论计算性质

JChem

• Acid pKa: 0.646
• 质子受体: 20
• 质子供体: 5
• LogD (pH = 5.5): -14.07623
• LogD (pH = 7.4): -15.917094
• Log P: -4.977495
• 摩尔折射率: 137.5595 cm^3
• 极化性: 53.22915 Å^3
• 极化表面积: 400.21 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -0.59
• LOG S: -1.66
• 溶解度: 1.79e+01 g/l

详细说明

DrugBank - DB01661

Drug information: experimental