[({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})phosphinic acid

• ChemBase编号: 2277
• 分子式: C16H25N5O15P2
• 平均质量: 589.341722
• 单一同位素质量: 589.08223839
• SMILES: C[C@@H]1O[C@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)[C@H]1O
• Canonical SMILES: O[C@H]1[C@H](CO[P@](=O)(O[P@@](=O)(O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O
• InChI: InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,7-,8-,9+,10+,11-,14+,15+/m0/s1
• InChIKey: LQEBEXMHBLQMDB-DNTSILOFSA-N

名称和登记号

名称

• IUPAC标准名: [({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})phosphinic acid
• IUPAC传统名: {[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphosphinic acid
• 别名: Guanosine-5'-Diphosphate-Rhamnose

登记号

• PubChem SID: 160965730; 46504876
• PubChem CID: 46936420

理论计算性质

JChem

• Acid pKa: 1.9188337
• 质子受体: 15
• 质子供体: 9
• LogD (pH = 5.5): -8.644717
• LogD (pH = 7.4): -8.987938
• Log P: -4.450985
• 摩尔折射率: 116.9676 cm^3
• 极化性: 46.943462 Å^3
• 极化表面积: 307.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.69
• LOG S: -1.92
• 溶解度: 7.04e+00 g/l

详细说明

DrugBank - DB02547

Drug information: experimental