{[(2R,3S,4R,5R)-3,4-dihydroxy-5-{6-[(3-methylbutyl)amino]-2-(methylsulfanyl)-9H-purin-9-yl}oxolan-2-yl]methoxy}phosphonic acid

• ChemBase编号: 5812
• 分子式: C16H26N5O7PS
• 平均质量: 463.445701
• 单一同位素质量: 463.12905583
• SMILES: OP(=O)(O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c(NCCC(C)C)nc(nc12)SC
• Canonical SMILES: CSc1nc(NCCC(C)C)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O
• InChI: InChI=1S/C16H26N5O7PS/c1-8(2)4-5-17-13-10-14(20-16(19-13)30-3)21(7-18-10)15-12(23)11(22)9(28-15)6-27-29(24,25)26/h7-9,11-12,15,22-23H,4-6H2,1-3H3,(H,17,19,20)(H2,24,25,26)/t9-,11-,12-,15-/m1/s1
• InChIKey: LCHGAOHLDYRACA-SDBHATRESA-N

名称和登记号

名称

• IUPAC标准名: {[(2R,3S,4R,5R)-3,4-dihydroxy-5-{6-[(3-methylbutyl)amino]-2-(methylsulfanyl)-9H-purin-9-yl}oxolan-2-yl]methoxy}phosphonic acid
• IUPAC传统名: [(2R,3S,4R,5R)-3,4-dihydroxy-5-{6-[(3-methylbutyl)amino]-2-(methylsulfanyl)purin-9-yl}oxolan-2-yl]methoxyphosphonic acid
• 别名: 2-METHYLTHIO-N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE

登记号

• PubChem SID: 99444656; 160969239
• PubChem CID: 46937130

理论计算性质

JChem

• Acid pKa: 1.1998928
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): -1.3952777
• LogD (pH = 7.4): -2.5247521
• Log P: -1.1861157
• 摩尔折射率: 110.689 cm^3
• 极化性: 43.011383 Å^3
• 极化表面积: 172.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.64
• LOG S: -2.43
• 溶解度: 1.71e+00 g/l

详细说明

DrugBank - DB08185

Drug information: experimental