9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(methylamino)-6,9-dihydro-3H-purin-6-one

• ChemBase编号: 155237
• 分子式: C11H15N5O5
• 平均质量: 297.2673
• 单一同位素质量: 297.10731861
• SMILES: CNc1[nH]c2c(c(=O)n1)ncn2C1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)n1cnc2c1[nH]c(NC)nc2=O
• InChI: InChI=1S/C11H15N5O5/c1-12-11-14-8-5(9(20)15-11)13-3-16(8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15,20)
• InChIKey: SLEHROROQDYRAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(methylamino)-6,9-dihydro-3H-purin-6-one
• IUPAC传统名: 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(methylamino)-3H-purin-6-one
• 别名: m2G; N2-Methylguanosine

登记号

• CAS号: 2140-77-4
• MDL号: MFCD00057039
• PubChem SID: 162249375; 24896895
• PubChem CID: 533562

理论计算性质

• Acid pKa: 7.917614
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -1.9132224
• LogD (pH = 7.4): -2.0198193
• Log P: -1.910998
• 摩尔折射率: 68.9623 cm^3
• 极化性: 26.318594 Å^3
• 极化表面积: 141.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3
• 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: ~95%
• Empirical Formula (Hill Notation): C11H15N5O5

详细说明

Sigma Aldrich - M4004

Application
N2-Methylguanosine (m2is used to characterize and study the metabolism of naturally occurring methylated guanosine in RNAs.