{[hydroxy({2-[(3R)-3-[(1R)-1-hydroxyethyl]-6,12-dimethyl-4-thia-2,7,11,13-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraen-5-yl]ethoxy})phosphoryl]oxy}phosphonic acid

• ChemBase编号: 3046
• 分子式: C14H22N4O8P2S
• 平均质量: 468.359002
• 单一同位素质量: 468.06335794
• SMILES: C[C@@H](O)[C@@]12Nc3nc(C)ncc3CN1C(=C(CCO[P@@](=O)(O)OP(=O)(O)O)S2)C
• Canonical SMILES: Cc1ncc2c(n1)N[C@@]1(N(C2)C(=C(S1)CCO[P@](=O)(OP(=O)(O)O)O)C)[C@H](O)C
• InChI: InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)17-13-11(7-18(8)14)6-15-10(3)16-13/h6,9,19H,4-5,7H2,1-3H3,(H,23,24)(H,15,16,17)(H2,20,21,22)/t9-,14-/m1/s1
• InChIKey: UQFVHIGKDHNMJT-YMTOWFKASA-N

名称和登记号

名称

• IUPAC标准名: {[hydroxy({2-[(3R)-3-[(1R)-1-hydroxyethyl]-6,12-dimethyl-4-thia-2,7,11,13-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraen-5-yl]ethoxy})phosphoryl]oxy}phosphonic acid
• IUPAC传统名: [hydroxy(2-[(3R)-3-[(1R)-1-hydroxyethyl]-6,12-dimethyl-4-thia-2,7,11,13-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraen-5-yl]ethoxy)phosphoryl]oxyphosphonic acid
• 别名: 2-{(9as)-9a-[(1s)-1-Hydroxyethyl]-2,7-Dimethyl-9a,10-Dihydro-5h-Pyrimido[4,5-D][1,3]Thiazolo[3,2-a]Pyrimidin-8-Yl}Ethyl Trihydrogen Diphosphate

登记号

• PubChem SID: 46505953; 160966493
• PubChem CID: 17754019

理论计算性质

JChem

• Acid pKa: 2.0515914
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): -4.8392835
• LogD (pH = 7.4): -5.3691463
• Log P: -3.1921053
• 摩尔折射率: 110.3535 cm^3
• 极化性: 40.898846 Å^3
• 极化表面积: 174.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.36
• LOG S: -2.21
• 溶解度: 2.87e+00 g/l

详细说明

DrugBank - DB03361

Drug information: experimental