dioxomolybdenumbis(ylium); {2-amino-4-oxo-8-[(phosphonooxy)methyl]-7-sulfanidyl-1H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-6-yl}sulfanide

• ChemBase编号: 128428
• 分子式: C10H12MoN5O8PS2
• 平均质量: 521.294741
• 单一同位素质量: 522.891899
• SMILES: [S-]C1=C([S-])C2Nc3c(NC2OC1COP(=O)(O)O)[nH]c(nc3=O)N.O=[Mo+2]=O
• Canonical SMILES: [S-]C1=C([S-])C2C(OC1COP(=O)(O)O)Nc1c(N2)c(=O)nc([nH]1)N.O=[Mo+2]=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;;/p-2
• InChIKey: HDAJUGGARUFROU-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: dioxomolybdenumbis(ylium); {2-amino-4-oxo-8-[(phosphonooxy)methyl]-7-sulfanidyl-1H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-6-yl}sulfanide
• IUPAC传统名: dioxomolybdenumbis(ylium); {2-amino-4-oxo-8-[(phosphonooxy)methyl]-7-sulfanidyl-1H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-6-yl}sulfanide
• 别名: Moco; Molybdenum cofactor

登记号

• CAS号: 872689-63-9
• PubChem SID: 162222735
• PubChem CID: 25202532; 57500264
• DrugBank ID: DB02137
• 维基百科标题: Molybdenum_cofactor

理论计算性质

• Acid pKa: 1.1977707
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): -4.694331
• LogD (pH = 7.4): -6.646216
• Log P: -3.1910045
• 摩尔折射率: 100.2489 cm^3
• 极化性: 34.3536 Å^3
• 极化表面积: 167.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false