4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,2-dihydropyrimidin-2-one

• ChemBase编号: 171598
• 分子式: C9H12IN3O5
• 平均质量: 369.11315
• 单一同位素质量: 368.9821685
• SMILES: [C@@H]1(C([C@H](O[C@H]1n1c(=O)nc(c(c1)I)N)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@H](C1O)O)n1cc(I)c(nc1=O)N
• InChI: InChI=1S/C9H12IN3O5/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5?,6+,8-/m1/s1
• InChIKey: LQQGJDJXUSAEMZ-TZLAVLDLSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
• 别名: 1-β-D-Ribofuranosyl-5-iodocytosine; 5-Iodocytidine

登记号

• CAS号: 1147-23-5
• PubChem SID: 164227508
• PubChem CID: 70799940

理论计算性质

• Acid pKa: 12.553203
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -1.8118318
• LogD (pH = 7.4): -1.8118349
• Log P: -1.8118318
• 摩尔折射率: 67.8938 cm^3
• 极化性: 26.834991 Å^3
• 极化表面积: 128.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true