{2-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-9H-purin-7-ium-6-yl}sulfanide

• ChemBase编号: 174363
• 分子式: C11H15N5O4S
• 平均质量: 313.3329
• 单一同位素质量: 313.08447499
• SMILES: [C@@H]1(C([C@H](O[C@H]1n1c2c([n+](c1)C)c(nc(n2)N)[S-])CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@H](C1O)O)n1c[n+](c2c1nc(N)nc2[S-])C
• InChI: InChI=1S/C11H15N5O4S/c1-15-3-16(8-5(15)9(21)14-11(12)13-8)10-7(19)6(18)4(2-17)20-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,21)/t4-,6?,7+,10-/m1/s1
• InChIKey: RFHIWBUKNJIBSE-HMEJCUHCSA-N

名称和登记号

名称

• IUPAC标准名: {2-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-9H-purin-7-ium-6-yl}sulfanide
• IUPAC传统名: {2-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methylpurin-7-ium-6-yl}sulfanide
• 别名: 2-Amino-6-mercapto-7-methylpurine Ribonucleoside; 2-Amino-6-mercapto-7-methyl-9-β-D-ribofuranosylpurinium Hydroxide, Inner Salt; MESG; 7-Methyl-6-thioguanosine

登记号

• CAS号: 55727-10-1
• PubChem SID: 164230273
• PubChem CID: 71750619

理论计算性质

• Acid pKa: 7.2377152
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -5.2315803
• LogD (pH = 7.4): -5.5904293
• Log P: -5.223748
• 摩尔折射率: 73.5064 cm^3
• 极化性: 29.884323 Å^3
• 极化表面积: 130.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol; Water
• 外观: Yellow Solid
• 熔点: 155-157°C (dec.)

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere