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 ID: 1897
• Molecular Formular: C10H10MoN5O8PS2---
• Molecular Mass: 519.278861
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: 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
• Synonyms: MoCo; Molybdenum Cofactor

Database IDs

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2038664
• H Acceptors: 12
• H Donor: 4
• LogD (pH = 5.5): -3.7340279
• LogD (pH = 7.4): -5.2236423
• Log P: -3.0518544
• Molar Refractivity: 97.6107 cm^3
• Polarizability: 38.97727 Å^3
• Polar Surface Area: 213.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -0.3
• LOG S: -1.66
• Solubility (Water): 1.83e+01 g/l

DETAILS

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