{[(2R,3S,4R,5R)-5-(4-carbamoyl-5-formamido-1H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

• ChemBase编号: 125486
• 分子式: C10H15N4O9P
• 平均质量: 366.221261
• 单一同位素质量: 366.05766471
• SMILES: O=P(O)(O)OC[C@H]1O[C@@H](n2cnc(C(=O)N)c2NC=O)[C@H](O)[C@@H]1O
• Canonical SMILES: O=CNc1c(ncn1[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O)C(=O)N
• InChI: InChI=1S/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
• InChIKey: ABCOOORLYAOBOZ-KQYNXXCUSA-N

名称和登记号

名称

• IUPAC标准名: {[(2R,3S,4R,5R)-5-(4-carbamoyl-5-formamido-1H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
• IUPAC传统名: [(2R,3S,4R,5R)-5-(4-carbamoyl-5-formamidoimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid
• 别名: 5-Formamidoimidazole-4-carboxamide ribonucleotide; FAICAR; 5-Formamidoimidazole-4-carboxamide ribotide

登记号

• CAS号: 13018-54-7
• PubChem SID: 162219836
• PubChem CID: 166760
• CHEBI ID: 18381
• CHEMBL: 521310
• Chemspider ID: 145893
• 医学主题词(MeSH): 5-formamidoimidazole-4-carboxamide+ribotide
• 维基百科标题: 5-Formamidoimidazole-4-carboxamide_ribotide

理论计算性质

• Acid pKa: 1.2092767
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -5.1053624
• LogD (pH = 7.4): -6.1944804
• Log P: -4.0551977
• 摩尔折射率: 74.8142 cm^3
• 极化性: 29.04613 Å^3
• 极化表面积: 206.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false