3-{7-hydroxy-2,4-dioxo-8-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-2,3,4,8-tetrahydropteridin-6-yl}propanoic acid

• ChemBase编号: 3873
• 分子式: C14H18N4O9
• 平均质量: 386.31412
• 单一同位素质量: 386.10737818
• SMILES: OC[C@@H](O)[C@H](O)[C@@H](O)Cn1c(O)c(CCC(=O)O)nc2c(=O)[nH]c(=O)nc12
• Canonical SMILES: OC[C@H]([C@@H]([C@H](Cn1c(O)c(CCC(=O)O)nc2c1nc(=O)[nH]c2=O)O)O)O
• InChI: InChI=1S/C14H18N4O9/c19-4-7(21)10(24)6(20)3-18-11-9(12(25)17-14(27)16-11)15-5(13(18)26)1-2-8(22)23/h6-7,10,19-21,24,26H,1-4H2,(H,22,23)(H,17,25,27)/t6-,7+,10+/m0/s1
• InChIKey: ZUXCIPRCLKZSHS-NYNCVSEMSA-N

名称和登记号

名称

• IUPAC标准名: 3-{7-hydroxy-2,4-dioxo-8-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-2,3,4,8-tetrahydropteridin-6-yl}propanoic acid
• IUPAC传统名: 3-{7-hydroxy-2,4-dioxo-8-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-3H-pteridin-6-yl}propanoic acid
• 别名: 3-(7-Hydroxy-8-Ribityllumazine-6-Yl) Propionic Acid

登记号

• PubChem SID: 160967310; 46504562
• PubChem CID: 46936818

理论计算性质

JChem

• Acid pKa: 3.7055464
• 质子受体: 12
• 质子供体: 7
• LogD (pH = 5.5): -4.9708605
• LogD (pH = 7.4): -7.0732784
• Log P: -3.1624398
• 摩尔折射率: 95.2503 cm^3
• 极化性: 32.830803 Å^3
• 极化表面积: 212.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -2.25
• LOG S: -2.43
• 溶解度: 1.45e+00 g/l

详细说明

DrugBank - DB04262

Drug information: experimental