5-amino-7,13-dioxo-16-[(phosphonatooxy)methyl]-17-oxa-12,14-dithia-2,4,6,9-tetraaza-13-molybdatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),5,11(15)-trien-13-olate

• ChemBase编号: 1897
• 分子式: C10H10MoN5O8PS2---
• 平均质量: 519.278861
• 单一同位素质量: 520.87624894
• SMILES: [Mo]1(=O)(SC2=C(S1)C(OC1Nc3[nH]c(nc(=O)c3NC21)N)COP(=O)([O-])[O-])[O-]
• Canonical SMILES: O=c1nc(N)[nH]c2c1NC1C(N2)OC(C2=C1S[Mo](=O)(S2)[O-])COP(=O)([O-])[O-]
• InChI: InChI=1S/C10H14N5O6PS2.Mo.2O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;;/q;+2;;-1/p-4
• InChIKey: UCICVTHYJCEWTJ-UHFFFAOYSA-J

名称和登记号

名称

• IUPAC标准名: 5-amino-7,13-dioxo-16-[(phosphonatooxy)methyl]-17-oxa-12,14-dithia-2,4,6,9-tetraaza-13-molybdatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),5,11(15)-trien-13-olate
• IUPAC传统名: 5-amino-7,13-dioxo-16-[(phosphonatooxy)methyl]-17-oxa-12,14-dithia-2,4,6,9-tetraaza-13-molybdatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),5,11(15)-trien-13-olate
• 别名: MoCo; Molybdenum Cofactor

登记号

• CAS号: 872689-63-9
• PubChem SID: 160965352; 46505896
• PubChem CID: 46936308

理论计算性质

JChem

• Acid pKa: 1.2038664
• 质子受体: 12
• 质子供体: 4
• LogD (pH = 5.5): -3.7340279
• LogD (pH = 7.4): -5.2236423
• Log P: -3.0518544
• 摩尔折射率: 97.6107 cm^3
• 极化性: 38.97727 Å^3
• 极化表面积: 213.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -0.3
• LOG S: -1.66
• 溶解度: 1.83e+01 g/l

详细说明

DrugBank - DB02137

• Drug Groups: experimental
• Description: Absence of molybdenum cofactor leads to accumulation of toxic levels of sulphite and neurological damage usually leading to death within months of birth, due to the lack of active sulfite oxidase.
• External Links: Wikipedia