8-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1,2,3,4,5,6,7,8-octahydropteridine-2,4,6,7-tetrone

• ChemBase编号: 1966
• 分子式: C11H14N4O8
• 平均质量: 330.25086
• 单一同位素质量: 330.08116343
• SMILES: OC[C@@H](O)[C@H](O)[C@@H](O)Cn1c(=O)c(=O)[nH]c2c1[nH]c(=O)[nH]c2=O
• Canonical SMILES: OC[C@H]([C@@H]([C@H](Cn1c(=O)c(=O)[nH]c2c1[nH]c(=O)[nH]c2=O)O)O)O
• InChI: InChI=1S/C11H14N4O8/c16-2-4(18)6(19)3(17)1-15-7-5(12-9(21)10(15)22)8(20)14-11(23)13-7/h3-4,6,16-19H,1-2H2,(H,12,21)(H2,13,14,20,23)/t3-,4+,6+/m0/s1
• InChIKey: MIBROOURCUHKMD-MRKVFDINSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1,2,3,4,5,6,7,8-octahydropteridine-2,4,6,7-tetrone
• IUPAC传统名: 8-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-3,5-dihydro-1H-pteridine-2,4,6,7-tetrone
• 别名: 6,7-Dioxo-5h-8-Ribitylaminolumazine

登记号

• PubChem SID: 46507403; 160965421
• PubChem CID: 46936323

理论计算性质

JChem

• Acid pKa: 7.0574517
• 质子受体: 8
• 质子供体: 7
• LogD (pH = 5.5): -4.7878957
• LogD (pH = 7.4): -5.1956906
• Log P: -4.777293
• 摩尔折射率: 79.6455 cm^3
• 极化性: 27.165947 Å^3
• 极化表面积: 188.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.97
• LOG S: -1.3
• 溶解度: 1.64e+01 g/l

详细说明

DrugBank - DB02214

Drug information: experimental