[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl disulfanylphosphinate

• ChemBase编号: 2718
• 分子式: C10H14N5O5PS2
• 平均质量: 379.352421
• 单一同位素质量: 379.0173972
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(S)S)[C@H](O)[C@H]1O
• Canonical SMILES: O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(S)S
• InChI: InChI=1S/C10H14N5O5PS2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(20-10)1-19-21(18,22)23/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,22,23)/t4-,6-,7+,10+/m0/s1
• InChIKey: RPDDEEQJNPPYRG-FCIPNVEPSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl disulfanylphosphinate
• IUPAC传统名: @adenosine-5'-(dithio)phosphate
• 别名: Adenosine-5'-(Dithio)Phosphate

登记号

• PubChem SID: 46506295; 160966167
• PubChem CID: 70789225; 46936554

理论计算性质

JChem

• Acid pKa: 0.8673564
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -3.9450524
• LogD (pH = 7.4): -3.8114133
• Log P: -4.3953238
• 摩尔折射率: 82.0509 cm^3
• 极化性: 34.210506 Å^3
• 极化表面积: 145.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.09
• LOG S: -2.59
• 溶解度: 9.64e-01 g/l

详细说明

DrugBank - DB03011

Drug information: experimental