(2R,3R,4R)-2-{[(2S,3R,4S,5S,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy}-4-hydroxy-3-(sulfonatooxy)-3,4-dihydro-2H-pyran-6-carboxylate

• ChemBase编号: 2094
• 分子式: C12H16NO16S2---
• 平均质量: 494.38254
• 单一同位素质量: 493.99105044
• SMILES: OC[C@@H]1O[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@H](O)[C@H]1O[C@@H]1OC(=C[C@@H](O)[C@H]1OS(=O)(=O)[O-])C(=O)[O-]
• Canonical SMILES: OC[C@@H]1O[C@H](O)[C@H]([C@@H]([C@H]1O[C@@H]1OC(=C[C@H]([C@H]1OS(=O)(=O)[O-])O)C(=O)[O-])O)NS(=O)(=O)[O-]
• InChI: InChI=1S/C12H19NO16S2/c14-2-5-9(7(16)6(11(19)26-5)13-30(20,21)22)28-12-8(29-31(23,24)25)3(15)1-4(27-12)10(17)18/h1,3,5-9,11-16,19H,2H2,(H,17,18)(H,20,21,22)(H,23,24,25)/p-3/t3-,5+,6+,7+,8-,9+,11+,12+/m1/s1
• InChIKey: GSYQGRODWXMUOO-XKUCOZAXSA-K

名称和登记号

名称

• IUPAC标准名: (2R,3R,4R)-2-{[(2S,3R,4S,5S,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)oxan-3-yl]oxy}-4-hydroxy-3-(sulfonatooxy)-3,4-dihydro-2H-pyran-6-carboxylate
• IUPAC传统名: heparin disaccharide iii-S
• 别名: Heparin Disaccharide III-S

登记号

• PubChem SID: 160965548; 46504730
• PubChem CID: 46936360

理论计算性质

JChem

• Acid pKa: -2.1310875
• 质子受体: 15
• 质子供体: 5
• LogD (pH = 5.5): -11.626982
• LogD (pH = 7.4): -12.522472
• Log P: -7.548386
• 摩尔折射率: 99.0922 cm^3
• 极化性: 38.10059 Å^3
• 极化表面积: 284.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.28
• LOG S: -1.17
• 溶解度: 3.75e+01 g/l

详细说明

DrugBank - DB02353

Drug information: experimental