({[({[(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](hydroxy)phosphoryl}amino)phosphonic acid

• ChemBase编号: 125462
• 分子式: C10H17N6O13P3
• 平均质量: 522.195663
• 单一同位素质量: 522.00664452
• SMILES: c1nc2c(n1[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)[nH]c(nc2=O)N
• Canonical SMILES: O[C@@H]1[C@@H](COP(=O)(OP(=O)(NP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(N)nc2=O
• InChI: InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1
• InChIKey: UQABYHGXWYXDTK-UUOKFMHZSA-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](hydroxy)phosphoryl}amino)phosphonic acid
• IUPAC传统名: 5'-guanylyl imidodiphosphate
• 别名: GppNHp; GppNP; GMP-Pnp; GDP-NP; Guanylyl imidodiphosphate; 5-Guanylylimidodiphosphate; 5'-Guanylyliminodiphosphonate; 5'-Guanylyl imidodiphosphate

登记号

• CAS号: 34273-04-6
• PubChem SID: 162219812
• PubChem CID: 36735
• 维基百科标题: 5'-Guanylyl_imidodiphosphate

理论计算性质

• Acid pKa: 0.34469724
• 质子受体: 15
• 质子供体: 9
• LogD (pH = 5.5): -10.637771
• LogD (pH = 7.4): -12.775205
• Log P: -3.884931
• 摩尔折射率: 98.7562 cm^3
• 极化性: 39.23285 Å^3
• 极化表面积: 297.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false