3-amino-8-{4-[(1,3-dicarboxypropyl)carbamoyl]phenyl}-1-oxo-1H,4H,5H,6H,6aH,7H,8H-2,4,5,8,10λ5-imidazo[1,5-f]pteridin-10-ylium

• ChemBase编号: 125465
• 分子式: C20H22N7O6+
• 平均质量: 456.43198
• 单一同位素质量: 456.16315646
• SMILES: O=C(O)C(NC(=O)c1ccc(cc1)N1C=[N+]2c3c([nH]c(nc3=O)N)NCC2C1)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)N1C=[N+]2C(C1)CNc1c2c(=O)nc([nH]1)N
• InChI: InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p+1
• InChIKey: MEANFMOQMXYMCT-UHFFFAOYSA-O

名称和登记号

名称

• IUPAC标准名: 3-amino-8-{4-[(1,3-dicarboxypropyl)carbamoyl]phenyl}-1-oxo-1H,4H,5H,6H,6aH,7H,8H-2,4,5,8,10λ^5-imidazo[1,5-f]pteridin-10-ylium
• IUPAC传统名: 5,10-methenyltetrahydrofolate
• 别名: 5,10-CH=THF; 5,10-Methenyltetrahydrofolate

登记号

• CAS号: 7444-29-3
• PubChem SID: 162219815
• PubChem CID: 644350; 136
• CHEMBL: 46521
• Chemspider ID: 133
• 医学主题词(MeSH): 5,10-methenyltetrahydrofolate
• 维基百科标题: 5,10-Methenyltetrahydrofolate

理论计算性质

• Acid pKa: 3.2184753
• 质子受体: 11
• 质子供体: 6
• LogD (pH = 5.5): -5.6333976
• LogD (pH = 7.4): -7.95341
• Log P: -4.9159393
• 摩尔折射率: 134.1721 cm^3
• 极化性: 42.32114 Å^3
• 极化表面积: 189.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false