1.0 2016-10-03 18:35:11 UTC 2020-04-22 15:49:22 UTC BMDB0012261 BMDB12261 Molybdenum cofactor (sulfide) Molybdenum cofactor (sulphide) 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 sulfane 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 sulphane 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 sulphane C10H16MoN5O7PS3 541.37 542.900353 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-olate hydrate sulfane molybdenum(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 O.S.[Mo++].OP([O-])(=O)OCC1OC2NC3=C(NC2C(S)=C1S)C([O-])=NC(=N)N3 InChI=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 DGWROKACVVSIEY-UHFFFAOYSA-L 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. Organic compounds Organoheterocyclic compounds Pteridines and derivatives Pterins and derivatives Pyranopterins and derivatives Alkyl phosphates Alkylthiols Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Organic transition metal salts Organic zwitterions Organooxygen compounds Organopnictogen compounds Oxacyclic compounds Pyrans Pyrimidines and pyrimidine derivatives Secondary alkylarylamines Thioenols Alkyl phosphate Alkylthiol Amine Aromatic heteropolycyclic compound Azacycle Heteroaromatic compound Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic salt Organic transition metal salt Organic zwitterion Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Oxacycle Phosphoric acid ester Pyran Pyranopterin Pyrimidine Secondary aliphatic/aromatic amine Secondary amine Thioenol Aromatic heteropolycyclic compounds Solid logp 0.86 ALOGPS logs -2.74 ALOGPS logp -1.9 ChemAxon pka_strongest_acidic 1.19 ChemAxon pka_strongest_basic 2.91 ChemAxon iupac 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-olate hydrate sulfane ChemAxon average_mass 541.37 ChemAxon mono_mass 542.900353 ChemAxon smiles O.S.[Mo++].OP([O-])(=O)OCC1OC2NC3=C(NC2C(S)=C1S)C([O-])=NC(=N)N3 ChemAxon formula C10H16MoN5O7PS3 ChemAxon inchi InChI=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 ChemAxon inchikey DGWROKACVVSIEY-UHFFFAOYSA-L ChemAxon polar_surface_area 174.18 ChemAxon refractivity 119.21 ChemAxon polarizability 34.18 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 10 ChemAxon donor_count 7 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon 131750706