{[(2R,3S,5R)-5-[6-(methylamino)-9H-purin-9-yl]-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy}phosphonic acid amine hydrate

• ChemBase编号: 132972
• 分子式: C11H22N6O10P2
• 平均质量: 460.274102
• 单一同位素质量: 460.08726419
• SMILES: CNc1c2c(ncn1)n(cn2)[C@H]1C[C@@H]([C@H](O1)COP(=O)(O)O)OP(=O)(O)O.N.O
• Canonical SMILES: CNc1ncnc2c1ncn2[C@H]1C[C@@H]([C@H](O1)COP(=O)(O)O)OP(=O)(O)O.N.O
• InChI: InChI=1S/C11H17N5O9P2.H3N.H2O/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(25-27(20,21)22)7(24-8)3-23-26(17,18)19;;/h4-8H,2-3H2,1H3,(H,12,13,14)(H2,17,18,19)(H2,20,21,22);1H3;1H2/t6-,7+,8+;;/m0../s1
• InChIKey: DEQIORFOBOEGKZ-ZJWYQBPBSA-N

名称和登记号

名称

• IUPAC标准名: {[(2R,3S,5R)-5-[6-(methylamino)-9H-purin-9-yl]-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy}phosphonic acid amine hydrate
• IUPAC传统名: [(2R,3S,5R)-5-[6-(methylamino)purin-9-yl]-2-[(phosphonooxy)methyl]oxolan-3-yl]oxyphosphonic acid amine hydrate
• 别名: 2′-Deoxy-N6-methyl adenosine 3′,5′-diphosphate diammonium salt; MRS 2179 ammonium salt hydrate

登记号

• CAS号: 101204-49-3(freeacid)
• PubChem SID: 162227249; 24278551
• PubChem CID: 71308613

理论计算性质

• Acid pKa: 0.84675115
• 质子受体: 11
• 质子供体: 5
• LogD (pH = 5.5): -6.1239142
• LogD (pH = 7.4): -8.313065
• Log P: -3.5386539
• 摩尔折射率: 88.9241 cm^3
• 极化性: 34.757256 Å^3
• 极化表面积: 198.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: soluble1.1 mg/mL; H2O: >10 mg/mL

安全信息

• 保存条件: desiccated
• 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

药理学性质

• 相关基因信息: human ... P2RY1(5028)

产品相关信息

• 纯度: ≥98% (HPLC)
• 运输包装: wet ice

详细说明

Sigma Aldrich - M3808

Biochem/physiol Actions
Competitive P2Y1 purinoceptor antagonist.