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

• ChemBase编号: 119258
• 分子式: C10H12BrN5O5
• 平均质量: 362.13678
• 单一同位素质量: 361.00218051
• SMILES: n1(c2c(nc1Br)c(=O)[nH]c(n2)N)[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(Br)nc2c1nc(N)[nH]c2=O
• InChI: InChI=1S/C10H12BrN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20)/t2-,4-,5-,8-/m1/s1
• InChIKey: ASUCSHXLTWZYBA-UMMCILCDSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-bromo-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one
• IUPAC传统名: 2-amino-8-bromo-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• 别名: 2-amino-8-bromo-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1H-purin-6(9H)-one

登记号

• PubChem SID: 162107956
• PubChem CID: 92977

理论计算性质

• Acid pKa: 10.114233
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -1.6421795
• LogD (pH = 7.4): -1.642893
• Log P: -1.6421511
• 摩尔折射率: 72.2459 cm^3
• 极化性: 27.512737 Å^3
• 极化表面积: 155.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds