2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase编号: 105828
• 分子式: C9H13N3O5
• 平均质量: 243.21662
• 单一同位素质量: 243.08552053
• SMILES: OCC1OC(C(O)C1O)n1ccc(=N)nc1O
• Canonical SMILES: OCC1OC(C(C1O)O)n1ccc(=N)nc1O
• InChI: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)
• InChIKey: UHDGCWIWMRVCDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC传统名: 2-(2-hydroxy-4-iminopyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• 别名: Cytosine-β-D-riboside; CYTIDINE FREE BASE

登记号

• CAS号: 65-46-3
• EC号: 200-610-9
• PubChem SID: 162086859
• PubChem CID: 596

理论计算性质

• Acid pKa: 9.132864
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -1.9188457
• LogD (pH = 7.4): -1.9116573
• Log P: -1.8193798
• 摩尔折射率: 65.9573 cm^3
• 极化性: 21.612024 Å^3
• 极化表面积: 129.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 215-216°C

安全信息

• 保存条件: Room Temperature (15-30°C), Desiccate
• RTECS编号: UW7370000

详细说明

MP Biomedicals - 02194651

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