Molybdenum cofactor (sulfide) (CHEM040743)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 00:30:30 UTC
Update Date2016-11-09 01:22:19 UTC
Accession NumberCHEM040743
Identification
Common NameMolybdenum cofactor (sulfide)
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Molybdenum cofactor (sulphide)Generator
Molybdenum(2+) ion 8-[(hydrogen phosphonatooxy)methyl]-2-imino-6,7-disulfanyl-1H,2H,5H,5ah,8H,9ah,10H-pyrano[3,2-g]pteridin-4-olic acid hydric acid sulfaneGenerator
Molybdenum(2+) ion 8-[(hydrogen phosphonatooxy)methyl]-2-imino-6,7-disulphanyl-1H,2H,5H,5ah,8H,9ah,10H-pyrano[3,2-g]pteridin-4-olate hydrate sulphaneGenerator
Molybdenum(2+) ion 8-[(hydrogen phosphonatooxy)methyl]-2-imino-6,7-disulphanyl-1H,2H,5H,5ah,8H,9ah,10H-pyrano[3,2-g]pteridin-4-olic acid hydric acid sulphaneGenerator
Chemical FormulaC10H16MoN5O7PS3
Average Molecular Mass541.370 g/mol
Monoisotopic Mass542.900 g/mol
CAS Registry NumberNot Available
IUPAC Namemolybdenum(2+) ion 8-[(hydrogen phosphonatooxy)methyl]-2-imino-6,7-disulfanyl-1H,2H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-4-olate hydrate sulfane
Traditional Namemolybdenum(2+) ion 8-[(hydrogen phosphonatooxy)methyl]-2-imino-6,7-disulfanyl-1H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-4-olate hydrate sulfane
SMILESO.S.[Mo++].OP([O-])(=O)OCC1OC2NC3=C(NC2C(S)=C1S)C([O-])=NC(=N)N3
InChI IdentifierInChI=1S/C10H14N5O6PS2.Mo.H2O.H2S/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);;2*1H2/q;+2;;/p-2
InChI KeyDGWROKACVVSIEY-UHFFFAOYSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyranopterins and derivatives. These are pterin derivatives in which a pyran ring is fused either to the pyrimidine ring or the pyrazine ring of the pterin moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPteridines and derivatives
Sub ClassPterins and derivatives
Direct ParentPyranopterins and derivatives
Alternative Parents
Substituents
  • Pyranopterin
  • Secondary aliphatic/aromatic amine
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Pyran
  • Pyrimidine
  • Alkyl phosphate
  • Heteroaromatic compound
  • Alkylthiol
  • Oxacycle
  • Secondary amine
  • Thioenol
  • Azacycle
  • Organic transition metal salt
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organosulfur compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organic zwitterion
  • Organic salt
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.98 g/LALOGPS
logP0.86ALOGPS
logP-1.9ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)1.19ChemAxon
pKa (Strongest Basic)2.91ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area174.18 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity119.21 m³·mol⁻¹ChemAxon
Polarizability34.18 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0012261
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID131750706
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available