({[(2-amino-4-oxo-1,4,7,8-tetrahydropteridin-6-yl)methoxy](hydroxy)phosphoryl}oxy)phosphonic acid

• ChemBase编号: 125247
• 分子式: C7H11N5O8P2
• 平均质量: 355.138462
• 单一同位素质量: 355.0082856
• SMILES: Nc1nc(=O)c2c(NCC(=N2)COP(=O)(O)OP(=O)(O)O)[nH]1
• Canonical SMILES: O=c1nc(N)[nH]c2c1N=C(CN2)COP(=O)(OP(=O)(O)O)O
• InChI: InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)
• InChIKey: FCQGJGLSOWZZON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({[(2-amino-4-oxo-1,4,7,8-tetrahydropteridin-6-yl)methoxy](hydroxy)phosphoryl}oxy)phosphonic acid
• IUPAC传统名: [(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methoxy(hydroxy)phosphoryl]oxyphosphonic acid
• 别名: Pteridine diphosphate; 2-Amino-4-hydroxy-6-pyrophosphoryl-methylpteridine

登记号

• CAS号: 3545-84-4
• Beilstein号: 8397629
• PubChem SID: 162219597
• PubChem CID: 666
• CHEBI ID: 15998
• CHEMBL: 1229984
• Chemspider ID: 646
• KEGG ID: C04807
• 医学主题词(MeSH): 2-Amino-4-hydroxy-6-pyrophosphoryl-methylpteridine
• 维基百科标题: 2-Amino-4-hydroxy-6-pyrophosphoryl-methylpteridine

理论计算性质

• Acid pKa: 2.0480947
• 质子受体: 11
• 质子供体: 6
• LogD (pH = 5.5): -7.142274
• LogD (pH = 7.4): -7.898425
• Log P: -3.3726957
• 摩尔折射率: 79.4027 cm^3
• 极化性: 26.990812 Å^3
• 极化表面积: 205.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 分配系数: -2.915
• pKa: 1.252
• pKb: 12.745