{[(2,2-dihydroxyethyl)[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)hexyl]amino]methyl}phosphonic acid

• ChemBase编号: 2171
• 分子式: C9H23NO13P2
• 平均质量: 415.225342
• 单一同位素质量: 415.06446306
• SMILES: OC(O)CN(C[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O)CP(=O)(O)O
• Canonical SMILES: OC(CN(CP(=O)(O)O)C[C@H]([C@@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O)O)O
• InChI: InChI=1S/C9H23NO13P2/c11-5(1-10(2-7(13)14)4-24(17,18)19)8(15)9(16)6(12)3-23-25(20,21)22/h5-9,11-16H,1-4H2,(H2,17,18,19)(H2,20,21,22)/t5-,6-,8+,9+/m1/s1
• InChIKey: ATILYNKCRYHYEP-YGBUUZGLSA-N

名称和登记号

名称

• IUPAC标准名: {[(2,2-dihydroxyethyl)[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)hexyl]amino]methyl}phosphonic acid
• IUPAC传统名: [(2,2-dihydroxyethyl)[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)hexyl]amino]methylphosphonic acid
• 别名: {[(2,2-Dihydroxy-Ethyl)-(2,3,4,5-Tetrahydroxy-6-Phosphonooxy-Hexyl)-Amino]-Methyl}-Phosphonic Acid

登记号

• PubChem SID: 160965625; 46508017
• PubChem CID: 46936381

理论计算性质

JChem

• Acid pKa: -0.7957625
• 质子受体: 13
• 质子供体: 10
• LogD (pH = 5.5): -9.466667
• LogD (pH = 7.4): -10.992268
• Log P: -7.001444
• 摩尔折射率: 78.9022 cm^3
• 极化性: 32.55992 Å^3
• 极化表面积: 248.91 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.94
• LOG S: -1.37
• 溶解度: 1.78e+01 g/l

详细说明

DrugBank - DB02433

Drug information: experimental