(2Z,3E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-5-phosphonopent-3-enoic acid

• ChemBase编号: 2072
• 分子式: C13H18N2O10P2
• 平均质量: 424.236942
• 单一同位素质量: 424.04366805
• SMILES: Cc1ncc(COP(=O)(O)O)c(C/N=C(/C=C/CP(=O)(O)O)\C(=O)O)c1O
• Canonical SMILES: OC(=O)/C(=N\Cc1c(cnc(c1O)C)COP(=O)(O)O)/C=C/CP(=O)(O)O
• InChI: InChI=1S/C13H18N2O10P2/c1-8-12(16)10(9(5-14-8)7-25-27(22,23)24)6-15-11(13(17)18)3-2-4-26(19,20)21/h2-3,5,16H,4,6-7H2,1H3,(H,17,18)(H2,19,20,21)(H2,22,23,24)/b3-2+,15-11-
• InChIKey: VKWJKURKEYQKKW-QDWZKYKZSA-N

名称和登记号

名称

• IUPAC标准名: (2Z,3E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-5-phosphonopent-3-enoic acid
• IUPAC传统名: (2Z,3E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-5-phosphonopent-3-enoic acid
• 别名: 2-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Imino]-5-Phosphono-Pent-3-Enoic Acid

登记号

• PubChem SID: 46505752; 160965526
• PubChem CID: 5288538

理论计算性质

JChem

• Acid pKa: 1.6018313
• 质子受体: 11
• 质子供体: 6
• LogD (pH = 5.5): -7.2745266
• LogD (pH = 7.4): -9.390161
• Log P: -3.2567573
• 摩尔折射率: 92.7968 cm^3
• 极化性: 35.313904 Å^3
• 极化表面积: 207.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -0.6
• LOG S: -2.45
• 溶解度: 1.52e+00 g/l

详细说明

DrugBank - DB02328

Drug information: experimental