2-amino-9-[(2S,3S,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one

• ChemBase编号: 3268
• 分子式: C10H13N5O4
• 平均质量: 267.24132
• 单一同位素质量: 267.09675392
• SMILES: Nc1nc2c(ncn2[C@H]2O[C@H](CO)C[C@@H]2O)c(=O)[nH]1
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@H](O1)n1cnc2c1nc(N)[nH]c2=O)O
• InChI: InChI=1S/C10H13N5O4/c11-10-13-7-6(8(18)14-10)12-3-15(7)9-5(17)1-4(2-16)19-9/h3-5,9,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5-,9-/m0/s1
• InChIKey: OROIAVZITJBGSM-PJPYAQQDSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-9-[(2S,3S,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one
• IUPAC传统名: @3-deoxyguanosine
• 别名: 3-Deoxyguanosine

登记号

• PubChem SID: 160966710; 46508922
• PubChem CID: 6541399

理论计算性质

JChem

• Acid pKa: 10.157756
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -2.0160196
• LogD (pH = 7.4): -2.0165923
• Log P: -2.0159235
• 摩尔折射率: 63.524 cm^3
• 极化性: 23.620039 Å^3
• 极化表面积: 134.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.73
• LOG S: -1.35
• 溶解度: 1.19e+01 g/l

详细说明

DrugBank - DB03609

Drug information: experimental