N-[({[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl}amino)methanimidoyl]formamide

• ChemBase编号: 169374
• 分子式: C8H14N4O5
• 平均质量: 246.22056
• 单一同位素质量: 246.09641957
• SMILES: [C@@H]1(CC(O[C@@H]1CO)NC(=O)NC(=N)NC=O)O
• Canonical SMILES: O=CNC(=N)NC(=O)NC1C[C@@H]([C@H](O1)CO)O
• InChI: InChI=1S/C8H14N4O5/c9-7(10-3-14)12-8(16)11-6-1-4(15)5(2-13)17-6/h3-6,13,15H,1-2H2,(H4,9,10,11,12,14,16)/t4-,5+,6?/m0/s1
• InChIKey: MJPMQCAEDYSGQK-YRZWDFBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[({[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl}amino)methanimidoyl]formamide
• IUPAC传统名: N-[({[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl}amino)methanimidoyl]formamide
• 别名: N'-(2-Deoxy-D-erythro-pentofuranosyl)-N-[(formylamino)iminomethyl]urea; N-Formyl D-2'-Deoxyribofuranosyl-3-guanylurea (~90%)(α/β-Mixture)

登记号

• PubChem SID: 162263506
• PubChem CID: 71316935

理论计算性质

• Acid pKa: 12.009413
• 质子受体: 6
• 质子供体: 6
• LogD (pH = 5.5): -2.4423258
• LogD (pH = 7.4): -2.4158707
• Log P: -2.415513
• 摩尔折射率: 64.0182 cm^3
• 极化性: 21.27306 Å^3
• 极化表面积: 143.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Pale Yellow Thick Oil

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - F698980

Decitabine (A796950) impurity.

参考文献

• Lin, K.T., et al.: J. Pharma. Sci., 70, 1228 (1981)