5-nitro-6-{[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 3781
• 分子式: C9H14N4O8
• 平均质量: 306.22946
• 单一同位素质量: 306.08116343
• SMILES: OC[C@@H](O)[C@H](O)[C@@H](O)CNc1c(c(=O)[nH]c(=O)[nH]1)[N+](=O)[O-]
• Canonical SMILES: OC[C@H]([C@@H]([C@H](CNc1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-])O)O)O
• InChI: InChI=1S/C9H14N4O8/c14-2-4(16)6(17)3(15)1-10-7-5(13(20)21)8(18)12-9(19)11-7/h3-4,6,14-17H,1-2H2,(H3,10,11,12,18,19)/t3-,4+,6+/m0/s1
• InChIKey: KSKGHNZSCSCHEQ-MRKVFDINSA-N

名称和登记号

名称

• IUPAC标准名: 5-nitro-6-{[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-nitro-6-{[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-Nitro-6-Ribityl-Amino-2,4(1h,3h)-Pyrimidinedione

登记号

• PubChem SID: 46509104; 160967218
• PubChem CID: 46936907

理论计算性质

JChem

• Acid pKa: 7.006538
• 质子受体: 9
• 质子供体: 7
• LogD (pH = 5.5): -3.7571964
• LogD (pH = 7.4): -4.272982
• Log P: -3.7440286
• 摩尔折射率: 74.1534 cm^3
• 极化性: 24.853523 Å^3
• 极化表面积: 196.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.94
• LOG S: -1.61
• 溶解度: 7.49e+00 g/l

详细说明

DrugBank - DB04162

Drug information: experimental