[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]sulfonic acid

• ChemBase编号: 125341
• 分子式: C10H15N5O13P2S
• 平均质量: 507.264322
• 单一同位素质量: 506.98622983
• SMILES: O=S(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(ncnc23)N)[C@H](O)[C@@H]1OP(=O)(O)O
• Canonical SMILES: O[C@@H]1[C@H](OP(=O)(O)O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(OS(=O)(=O)O)O
• InChI: InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1
• InChIKey: GACDQMDRPRGCTN-KQYNXXCUSA-N

名称和登记号

名称

• IUPAC标准名: [({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]sulfonic acid
• IUPAC传统名: 3'-phosphoadenylyl sulfate
• 别名: Phosphoadenosine phosphosulfate; 3'-Phospho-5'-adenylyl sulfate; 3'-Phosphoadenosine-5'-phosphosulfate

登记号

• PubChem SID: 162219691
• PubChem CID: 10214
• CHEBI ID: 17980
• Chemspider ID: 9799
• IUPHAR配体索引: 1719
• 维基百科标题: 3'-Phosphoadenosine-5'-phosphosulfate

理论计算性质

• Acid pKa: -2.1241112
• 质子受体: 14
• 质子供体: 6
• LogD (pH = 5.5): -9.828206
• LogD (pH = 7.4): -11.174963
• Log P: -5.7765584
• 摩尔折射率: 94.9332 cm^3
• 极化性: 38.881847 Å^3
• 极化表面积: 275.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false