3-carboxy-1-[(2R,3R,4R,5S)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1$l^{5}-pyridin-1-ylium

• ChemBase ID: 2123
• Molecular Formular: C11H14NO9P
• Molecular Mass: 335.203921
• Monoisotopic Mass: 335.04061766
• SMILES: O[C@@H]1[C@@H](O)[C@@H](O[C@H]1COP(=O)(O)[O-])[n+]1cccc(c1)C(=O)O
• Canonical SMILES: O[C@@H]1[C@@H](O)[C@@H](O[C@H]1[n+]1cccc(c1)C(=O)O)COP(=O)(O)[O-]
• InChI: InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/t7-,8-,9+,10+/m0/s1
• InChIKey: JOUIQRNQJGXQDC-AXTSPUMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carboxy-1-[(2R,3R,4R,5S)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1$l^{5}-pyridin-1-ylium
• IUPAC Traditional name: @namn
• Synonyms: Namn

Database IDs

• PubChem SID: 46509123; 160965577
• PubChem CID: 46936370

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2008413
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -8.090809
• LogD (pH = 7.4): -9.207395
• Log P: -5.437405
• Molar Refractivity: 68.7635 cm^3
• Polarizability: 27.673597 Å^3
• Polar Surface Area: 160.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.93
• LOG S: -1.93
• Solubility (Water): 4.61e+00 g/l

DETAILS

DrugBank - DB02382

Drug information: experimental