1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxy-1H-imidazole-4-carboxamide

• ChemBase编号: 106113
• 分子式: C9H13N3O6
• 平均质量: 259.21602
• 单一同位素质量: 259.08043515
• SMILES: NC(=O)c1c(O)n(cn1)C1OC(CO)C(O)C1O
• Canonical SMILES: OCC1OC(C(C1O)O)n1cnc(c1O)C(=O)N
• InChI: InChI=1S/C9H13N3O6/c10-7(16)4-8(17)12(2-11-4)9-6(15)5(14)3(1-13)18-9/h2-3,5-6,9,13-15,17H,1H2,(H2,10,16)
• InChIKey: HZQDCMWJEBCWBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxy-1H-imidazole-4-carboxamide
• IUPAC传统名: mizoribine
• 别名: MIZORIBINE

登记号

• CAS号: 50924-49-7
• PubChem SID: 162087208
• PubChem CID: 4213

理论计算性质

• Acid pKa: 8.18472
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -2.0345786
• LogD (pH = 7.4): -2.09765
• Log P: -2.032959
• 摩尔折射率: 55.549698 cm^3
• 极化性: 21.993095 Å^3
• 极化表面积: 151.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: ≥98%

详细说明

MP Biomedicals - 02199124

(N′[β-D-Ribofuranosyl]-5-hydroxyimidazole-4-carboxamide)
Purity:≥98%
Inhibitor of T-Cell function and proliferation.