4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidine-5-carbonitrile

• ChemBase编号: 181937
• 分子式: C10H12N4O5
• 平均质量: 268.22608
• 单一同位素质量: 268.0807695
• SMILES: n1(C2C(C(C(O2)CO)O)O)c(=O)nc(c(c1)C#N)N
• Canonical SMILES: OCC1OC(C(C1O)O)n1cc(C#N)c(nc1=O)N
• InChI: InChI=1S/C10H12N4O5/c11-1-4-2-14(10(18)13-8(4)12)9-7(17)6(16)5(3-15)19-9/h2,5-7,9,15-17H,3H2,(H2,12,13,18)
• InChIKey: MDWFCNXLWFANLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidine-5-carbonitrile
• IUPAC传统名: 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carbonitrile

登记号

• PubChem SID: 164237847
• PubChem CID: 3837791

理论计算性质

• Acid pKa: 12.553195
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -2.9856586
• LogD (pH = 7.4): -2.9856617
• Log P: -2.9856586
• 摩尔折射率: 59.5984 cm^3
• 极化性: 23.22669 Å^3
• 极化表面积: 152.4 Å^2
• 可自由旋转的化学键: 2
• 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