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

• ChemBase编号: 127627
• 分子式: C16H25N5O16P2
• 平均质量: 605.341122
• 单一同位素质量: 605.07715301
• SMILES: O=P(O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)CO)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2c3[nH]c(nc(=O)c3nc2)N)[C@H](O)[C@@H]1O
• Canonical SMILES: OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2[nH]c(N)nc3=O)O)O)[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1
• InChIKey: MVMSCBBUIHUTGJ-GDJBGNAASA-N

名称和登记号

名称

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

登记号

• CAS号: 3123-67-9
• PubChem SID: 162221945
• PubChem CID: 18396
• CHEBI ID: 15820
• Chemspider ID: 17372
• 医学主题词(MeSH): Guanosine+Diphosphate+Mannose
• 维基百科标题: Guanosine_diphosphate_mannose

理论计算性质

• Acid pKa: 1.7325996
• 质子受体: 17
• 质子供体: 10
• LogD (pH = 5.5): -9.1886835
• LogD (pH = 7.4): -9.612208
• Log P: -4.7699733
• 摩尔折射率: 118.0779 cm^3
• 极化性: 47.852863 Å^3
• 极化表面积: 327.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false