{[3,4-dihydroxy-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-2-yl]methoxy}phosphonic acid

• ChemBase编号: 132470
• 分子式: C10H13N4O8P
• 平均质量: 348.205981
• 单一同位素质量: 348.04710003
• SMILES: c1[nH]c2c(c(=O)n1)ncn2C1C(C(C(O1)COP(=O)(O)O)O)O
• Canonical SMILES: OC1C(O)C(OC1n1cnc2c1[nH]cnc2=O)COP(=O)(O)O
• InChI: InChI=1S/C10H13N4O8P/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)
• InChIKey: GRSZFWQUAKGDAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3,4-dihydroxy-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-2-yl]methoxy}phosphonic acid
• IUPAC传统名: inosinic acid
• 别名: I-5′-P; IMP; Inosinic Acid; Inosine 5′-monophosphate from Saccharomyces cerevisiae

登记号

• CAS号: 131-99-7
• EC号: 205-045-1
• MDL号: MFCD00066754
• PubChem SID: 24896014; 162226747
• PubChem CID: 797

理论计算性质

• Acid pKa: 1.211522
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): -4.5417647
• LogD (pH = 7.4): -6.146004
• Log P: -3.5082972
• 摩尔折射率: 71.7713 cm^3
• 极化性: 27.93058 Å^3
• 极化表面积: 175.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 2
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98%
• 产品类型: Grade V

详细说明

Sigma Aldrich - I2879

Application
Inosine 5′-monophosphate (IMP) is used as a substrate to study the distribution, specificity and kinetics of inosine-5′-monophosphate dehydrogenase (IMPDH).