9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(pyrrolidin-1-yl)-6,9-dihydro-1H-purin-6-one

• ChemBase编号: 182561
• 分子式: C14H19N5O5
• 平均质量: 337.33116
• 单一同位素质量: 337.13861873
• SMILES: n1(c(nc2c1nc[nH]c2=O)N1CCCC1)C1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)n1c(nc2c1nc[nH]c2=O)N1CCCC1
• InChI: InChI=1S/C14H19N5O5/c20-5-7-9(21)10(22)13(24-7)19-11-8(12(23)16-6-15-11)17-14(19)18-3-1-2-4-18/h6-7,9-10,13,20-22H,1-5H2,(H,15,16,23)
• InChIKey: ONFXBIPJPAWLNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(pyrrolidin-1-yl)-6,9-dihydro-1H-purin-6-one
• IUPAC传统名: 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(pyrrolidin-1-yl)-1H-purin-6-one

登记号

• PubChem SID: 164238471
• PubChem CID: 325242

理论计算性质

• Acid pKa: 8.938818
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -1.2805934
• LogD (pH = 7.4): -1.2913982
• Log P: -1.2804466
• 摩尔折射率: 82.7747 cm^3
• 极化性: 30.870382 Å^3
• 极化表面积: 132.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds