{[(1R,10R,16S)-5-amino-7,13,13-trioxo-13-sulfanyl-17-oxa-12,14-dithia-2,4,6,9-tetraaza-13-molybdatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),4,11(15)-trien-16-yl]methoxy}phosphonic acid

• ChemBase ID: 3613
• Molecular Formular: C10H13MoN5O8PS3
• Molecular Mass: 554.367681
• Monoisotopic Mass: 555.87179503
• SMILES: Nc1nc2c(N[C@@H]3[C@H](N2)O[C@@H](COP(=O)(O)O)C2=C3S[Mo](=O)(=O)(S)S2)c(=O)[nH]1
• Canonical SMILES: Nc1nc2N[C@@H]3O[C@@H](COP(=O)(O)O)C4=C([C@@H]3Nc2c(=O)[nH]1)S[Mo](=O)(=O)(S4)S
• InChI: InChI=1S/C10H14N5O6PS2.Mo.2O.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);;;;1H2/q;+3;;;/p-3/t2-,3-,9+;;;;/m0..../s1
• InChIKey: SQVSRPVEMXBYTQ-ZLGQENBPSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(1R,10R,16S)-5-amino-7,13,13-trioxo-13-sulfanyl-17-oxa-12,14-dithia-2,4,6,9-tetraaza-13-molybdatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),4,11(15)-trien-16-yl]methoxy}phosphonic acid
• IUPAC Traditional name: [(1R,10R,16S)-5-amino-7,13,13-trioxo-13-sulfanyl-17-oxa-12,14-dithia-2,4,6,9-tetraaza-13-molybdatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),4,11(15)-trien-16-yl]methoxyphosphonic acid
• Synonyms: (Molybdopterin-S,S)-Dioxo-Thio-Molybdenum(V)

Database IDs

• PubChem SID: 46507235; 160967051
• PubChem CID: 46936855

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1962514
• H Acceptors: 11
• H Donor: 7
• LogD (pH = 5.5): -3.3050423
• LogD (pH = 7.4): -4.7947626
• Log P: -1.8498447
• Molar Refractivity: 106.6099 cm^3
• Polarizability: 42.547466 Å^3
• Polar Surface Area: 201.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -0.41
• LOG S: -2.15
• Solubility (Water): 3.93e+00 g/l

DETAILS

DrugBank - DB03983

Drug information: experimental