({[({[(2S,4S,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

• ChemBase编号: 1630
• 分子式: C10H16N5O12P3
• 平均质量: 491.181623
• 单一同位素质量: 491.00083087
• SMILES: Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)C[C@@H]1O
• Canonical SMILES: O[C@H]1C[C@H](O[C@@H]1n1cnc2c1ncnc2N)CO[P@@](=O)(O[P@](=O)(OP(=O)(O)O)O)O
• InChI: InChI=1S/C10H16N5O12P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6-,10-/m0/s1
• InChIKey: NLIHPCYXRYQPSD-VGIXGZPDSA-N

名称和登记号

名称

• IUPAC标准名: ({[({[(2S,4S,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
• IUPAC传统名: @cordycepin triphosphate
• 别名: Cordycepin Triphosphate

登记号

• CAS号: 73-04-1
• PubChem SID: 46506331; 160965087
• PubChem CID: 46936242

理论计算性质

JChem

• Acid pKa: 0.8693871
• 质子受体: 13
• 质子供体: 6
• LogD (pH = 5.5): -9.1148815
• LogD (pH = 7.4): -9.789173
• Log P: -5.5198116
• 摩尔折射率: 94.7172 cm^3
• 极化性: 37.90987 Å^3
• 极化表面积: 258.9 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: -0.68
• LOG S: -2.11
• 溶解度: 3.83e+00 g/l

详细说明

DrugBank - DB01860

Drug information: experimental