{[(5aS,8S,9aS)-2-amino-4-oxo-6,7-disulfanyl-3H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl]methoxy}({[({[(5aS,8S,9aS)-2-amino-4-oxo-7-sulfanyl-6-(tungsteniosulfanyl)-3H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl)oxy]dihydroxymagnesio}oxy)phosphinic acid

• ChemBase ID: 4010
• Molecular Formular: C20H27MgN10O14P2S4W
• Molecular Mass: 1029.839502
• Monoisotopic Mass: 1028.94260055
• SMILES: Nc1nc2c(N[C@H]3[C@@H](N2)O[C@@H](CO[P@@](=O)(O)O[Mg](O)(O)O[P@](=O)(O)OC[C@@H]2O[C@@H]4Nc5c(N[C@@H]4C(=C2S)S[W])c(=O)[nH]c(N)n5)C(=C3S)S)c(=O)[nH]1
• Canonical SMILES: [W]SC1=C(S)[C@H](CO[P@](=O)(O[Mg](O[P@@](=O)(OC[C@@H]2O[C@@H]3Nc4nc(N)[nH]c(=O)c4N[C@@H]3C(=C2S)S)O)(O)O)O)O[C@H]2[C@@H]1Nc1c(N2)nc([nH]c1=O)N
• InChI: InChI=1S/2C10H14N5O6PS2.Mg.2H2O.W/c2*11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;;/h2*2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;2*1H2;/q;;+4;;;+1/p-5/t2*2-,3+,9-;;;;/m00..../s1
• InChIKey: SAWHEYVWORXKNX-MEIWGLHLSA-I

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(5aS,8S,9aS)-2-amino-4-oxo-6,7-disulfanyl-3H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl]methoxy}({[({[(5aS,8S,9aS)-2-amino-4-oxo-7-sulfanyl-6-(tungsteniosulfanyl)-3H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl)oxy]dihydroxymagnesio}oxy)phosphinic acid
• IUPAC Traditional name: [(5aS,8S,9aS)-2-amino-4-oxo-6,7-disulfanyl-3H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl]methoxy[({[(5aS,8S,9aS)-2-amino-4-oxo-7-sulfanyl-6-(tungsteniosulfanyl)-3H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl]methoxy(hydroxy)phosphoryl}oxy)dihydroxymagnesio]oxyphosphinic acid
• Synonyms: PTE; Tungstopterin Cofactor

Database IDs

• PubChem SID: 160967445; 46505122
• PubChem CID: 46936974

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7268927
• H Acceptors: 18
• H Donor: 15
• LogD (pH = 5.5): -9.662987
• LogD (pH = 7.4): -12.371088
• Log P: -7.387702
• Molar Refractivity: 199.7313 cm^3
• Polarizability: 78.50833 Å^3
• Polar Surface Area: 353.52 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 0.72
• LOG S: -2.98
• Solubility (Water): 1.08e+00 g/l

DETAILS

DrugBank - DB04428

Drug information: experimental