disodium hydrate [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methyl phosphate

• ChemBase编号: 155967
• 分子式: C10H13N4Na2O9P
• 平均质量: 410.184921
• 单一同位素质量: 410.02155321
• SMILES: c1[nH]c(=O)c2c(n1)n(cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])[O-])O)O.O.[Na+].[Na+]
• Canonical SMILES: O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH]c2=O)COP(=O)([O-])[O-].O.[Na+].[Na+]
• InChI: InChI=1S/C10H13N4O8P.2Na.H2O/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17;;;/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20);;;1H2/q;2*+1;/p-2/t4-,6-,7-,10-;;;/m1.../s1
• InChIKey: KQCIGEIXDXQSGM-MSQVLRTGSA-L

名称和登记号

名称

• IUPAC标准名: disodium hydrate [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methyl phosphate
• IUPAC传统名: disodium hydrate inosine 5'-phosphate
• 别名: 5′-IMP-Na2; 5′-Inosinic acid disodium salt hydrate; I-5′-P; IMP; Inosinic Acid; Inosine 5′-monophosphate disodium salt hydrate

登记号

• CAS号: 352195-40-5
• MDL号: MFCD00150372
• PubChem SID: 162250105; 24880778
• PubChem CID: 71312249

理论计算性质

• Acid pKa: 1.3175141
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -5.0437717
• LogD (pH = 7.4): -6.1437054
• Log P: -2.925758
• 摩尔折射率: 69.9613 cm^3
• 极化性: 27.51385 Å^3
• 极化表面积: 181.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 比旋光度: [α]20/D -32±2°, c = 1% in H2O

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: ≥99.0% (HPLC)
• 杂质: ~25% water
• Empirical Formula (Hill Notation): C10H11N4O8PNa2 · xH2O

详细说明

Sigma Aldrich - 57510

Biochem/physiol Actions
Inosine monophosphate, or inosinic acid, is the ribonucleotide of hypoxanthine and the first nucleotide formed during purine synthesis.
Application
Inosine-5′-monophosphate (5′-IMP) may be used as a substrate to study the activity, specificity and kinetics of inosine 5′-monophosphate dehydrogenase (IMPDH) EC 1.1.1.205, the rate limiting enzyme for the formation of GMP and the guanine nucleotide pool.