{[(2S,3aR,4R,6S,6aS)-4-(hydroxymethyl)-6-{4-oxo-1H,4H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}-tetrahydro-2H-furo[3,4-d][1,3]dioxol-2-yl]methyl}phosphonic acid

• ChemBase编号: 4302
• 分子式: C13H16N3O8P
• 平均质量: 373.255201
• 单一同位素质量: 373.06750112
• SMILES: OC[C@H]1O[C@H]([C@@H]2O[C@H](CP(=O)(O)O)O[C@H]12)c1c[nH]c2c1[nH]cnc2=O
• Canonical SMILES: OC[C@H]1O[C@H]([C@H]2[C@@H]1O[C@H](O2)CP(=O)(O)O)c1c[nH]c2c1[nH]cnc2=O
• InChI: InChI=1S/C13H16N3O8P/c17-2-6-11-12(24-7(23-11)3-25(19,20)21)10(22-6)5-1-14-9-8(5)15-4-16-13(9)18/h1,4,6-7,10-12,14,17H,2-3H2,(H,15,16,18)(H2,19,20,21)/t6-,7-,10+,11-,12+/m1/s1
• InChIKey: ZOEDLCUBOBTIHG-USQSKNHBSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,3aR,4R,6S,6aS)-4-(hydroxymethyl)-6-{4-oxo-1H,4H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}-tetrahydro-2H-furo[3,4-d][1,3]dioxol-2-yl]methyl}phosphonic acid
• IUPAC传统名: [(2S,3aR,4R,6S,6aS)-4-(hydroxymethyl)-6-{4-oxo-1H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}-tetrahydro-2H-furo[3,4-d][1,3]dioxol-2-yl]methylphosphonic acid
• 别名: 9-DEAZAINOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE

登记号

• PubChem SID: 46508981; 160967734
• PubChem CID: 5327013

理论计算性质

JChem

• Acid pKa: 1.8109912
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): -4.269043
• LogD (pH = 7.4): -4.3545923
• Log P: -2.3770738
• 摩尔折射率: 81.8619 cm^3
• 极化性: 31.673994 Å^3
• 极化表面积: 162.7 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: -1.01
• LOG S: -1.47
• 溶解度: 1.26e+01 g/l

详细说明

DrugBank - DB04753

Drug information: experimental