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

• ChemBase编号: 160155
• 分子式: C10H14N6O5
• 平均质量: 298.25536
• 单一同位素质量: 298.10256758
• SMILES: [C@@H]1(C([C@H](O[C@H]1n1c(nc2c1nc([nH]c2=O)N)N)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@H](C1O)O)n1c(N)nc2c1nc(N)[nH]c2=O
• InChI: InChI=1S/C10H14N6O5/c11-9-14-6-3(7(20)15-9)13-10(12)16(6)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H2,12,13)(H3,11,14,15,20)/t2-,4?,5+,8-/m1/s1
• InChIKey: FNXPTCITVCRFRK-UKPFUCPKSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-diamino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one
• IUPAC传统名: 2,8-diamino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• 别名: 2,8-Diaminoinosine; NSC 90390; 8-Aminoguanosine

登记号

• CAS号: 3868-32-4
• PubChem SID: 162254290
• PubChem CID: 46780279

理论计算性质

• LogD (pH = 7.4): -2.8515568
• Log P: -2.8508942
• 摩尔折射率: 68.7948 cm^3
• 极化性: 25.503502 Å^3
• 极化表面积: 181.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false
• Acid pKa: 10.164253
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -2.8514771

分子性质

理化性质

• 溶解度: Hot DMSO; Hot Water
• 外观: Off-White to Tan Solid
• 熔点: >250°C dec.

安全信息

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

详细说明

Toronto Research Chemicals - A609875

A potent inhibitor of purine nucleoside phosphorylase

参考文献

• Kazmers, I.S., et al.: Science, 214, 1137 (1981)
• Chern, J-W., et al.: J. Med. Chem., 36, 1024 (1993)