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 ID: 128428
• Molecular Formular: C10H12MoN5O8PS2
• Molecular Mass: 521.294741
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: 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
• Synonyms: Moco; Molybdenum cofactor

Database IDs

• CAS Number: 872689-63-9
• PubChem SID: 162222735
• PubChem CID: 25202532; 57500264
• DrugBank ID: DB02137
• Wikipedia Title: Molybdenum_cofactor

CALCULATED PROPERTIES

• Acid pKa: 1.1977707
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): -4.694331
• LogD (pH = 7.4): -6.646216
• Log P: -3.1910045
• Molar Refractivity: 100.2489 cm^3
• Polarizability: 34.3536 Å^3
• Polar Surface Area: 167.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false