disodium [(2R,3S,4R,5R)-5-[2-amino-6-oxo-6,9-dihydro(1,3,7,9-15N4)-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate

• ChemBase编号: 135636
• 分子式: C10H12N5Na2O8P
• 平均质量: 412.15132549
• 单一同位素质量: 412.00706203
• SMILES: c1[15n]c2c(=O)[15nH]c([15n]c2[15n]1[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])[O-])O)O)[15NH2].[Na+].[Na+]
• Canonical SMILES: O[C@@H]1[C@H](O)[C@H](O[C@H]1[15n]1c[15n]c2c1[15n]c([15NH2])[15nH]c2=O)COP(=O)([O-])[O-].[Na+].[Na+]
• InChI: InChI=1S/C10H14N5O8P.2Na/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;;/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);;/q;2*+1/p-2/t3-,5-,6-,9-;;/m1../s1/i11+1,12+1,13+1,14+1,15+1
• InChIKey: PVBRXXAAPNGWGE-XJFDYPTJSA-L

名称和登记号

名称

• IUPAC标准名: disodium [(2R,3S,4R,5R)-5-[2-amino-6-oxo-6,9-dihydro(1,3,7,9-^1^5N₄)-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• IUPAC传统名: disodium [(2R,3S,4R,5R)-5-[2-amino-6-oxo(1,3,7,9-^1^5N₄)-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• 别名: 鸟苷-15N5-5′-单磷酸 钠盐; GMP-15N5; Guanosine-15N5-5′-monophosphate sodium salt

登记号

• MDL号: MFCD09842673
• PubChem SID: 162229909
• PubChem CID: 71309347

理论计算性质

• Acid pKa: 1.0546672
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): -5.2467523
• LogD (pH = 7.4): -6.360609
• Log P: -2.9361746
• 摩尔折射率: 73.2506 cm^3
• 极化性: 28.688873 Å^3
• 极化表面积: 207.41 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

• 质量偏移: M+5

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: 90% (CP)
• 同位素纯度: 98 atom % 15N
• Mol. Weight: mol wt 368.10 by atom % calculation (as the free acid)
• Empirical Formula (Hill Notation): C10H1415N5O8P · xNa+

详细说明

Sigma Aldrich - 662674

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.