({[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methoxy](hydroxy)phosphoryl}oxy)phosphonic acid

• ChemBase编号: 3673
• 分子式: C7H9N5O8P2
• 平均质量: 353.122582
• 单一同位素质量: 352.99263553
• SMILES: Nc1nc2ncc(CO[P@@](=O)(O)OP(=O)(O)O)nc2c(=O)[nH]1
• Canonical SMILES: Nc1nc2ncc(nc2c(=O)[nH]1)CO[P@](=O)(OP(=O)(O)O)O
• InChI: InChI=1S/C7H9N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1H,2H2,(H,17,18)(H2,14,15,16)(H3,8,9,11,12,13)
• InChIKey: AMDUVUKDRBIVAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methoxy](hydroxy)phosphoryl}oxy)phosphonic acid
• IUPAC传统名: [(2-amino-4-oxo-3H-pteridin-6-yl)methoxy(hydroxy)phosphoryl]oxyphosphonic acid
• 别名: [Pterin-6-Yl Methanyl]-Phosphonophosphate

登记号

• PubChem SID: 160967111; 46507826
• PubChem CID: 151434

理论计算性质

JChem

• Acid pKa: 1.7883865
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): -6.607165
• LogD (pH = 7.4): -7.234551
• Log P: -2.368417
• 摩尔折射率: 69.8559 cm^3
• 极化性: 26.359123 Å^3
• 极化表面积: 206.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.07
• LOG S: -1.81
• 溶解度: 5.52e+00 g/l

详细说明

DrugBank - DB04047

Drug information: experimental