N-[({[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl}amino)methanimidoyl]formamide

• ChemBase编号: 169430
• 分子式: C8H14N4O6
• 平均质量: 262.21996
• 单一同位素质量: 262.09133419
• SMILES: [C@@H]1([C@H](C(O[C@@H]1CO)NC(=O)NC(=N)NC=O)O)O
• Canonical SMILES: O=CNC(=N)NC(=O)NC1O[C@@H]([C@H]([C@H]1O)O)CO
• InChI: InChI=1S/C8H14N4O6/c9-7(10-2-14)12-8(17)11-6-5(16)4(15)3(1-13)18-6/h2-6,13,15-16H,1H2,(H4,9,10,11,12,14,17)/t3-,4-,5-,6?/m1/s1
• InChIKey: KLSAIGPSXJMERX-JDJSBBGDSA-N

名称和登记号

名称

• IUPAC标准名: N-[({[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl}amino)methanimidoyl]formamide
• IUPAC传统名: N-[({[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl}amino)methanimidoyl]formamide
• 别名: [(Formylamino)iminomethyl]ribofuranosylurea; NSC 279851; N-(formylamidino)-N'-ribofuranosylurea; N-Formyl-D-ribofuranosyl-3-guanylurea (~85%)(α/β-Mixture)

登记号

• CAS号: 686299-20-7
• PubChem SID: 162263562
• PubChem CID: 71316962

理论计算性质

• Acid pKa: 11.553187
• 质子受体: 7
• 质子供体: 7
• LogD (pH = 5.5): -3.3406656
• LogD (pH = 7.4): -3.316496
• Log P: -3.3161511
• 摩尔折射率: 65.5289 cm^3
• 极化性: 21.99049 Å^3
• 极化表面积: 164.0 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: DMSO; Methanol
• 外观: Pale Yellow Semi Solid

安全信息

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

详细说明

Toronto Research Chemicals - F700940

An impurity of 5-Azacytidine (A796000) with potential neoplasm inhibitory effects.

参考文献

• Beisler, J.A.: J. Med. Chem., 21, 204 (1978)
• Chan, K.K. et al.: J. Pharmaceut. Sci., 68, 807 (1978)