{[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonic acid

• ChemBase ID: 108124
• Molecular Formular: C9H13N3O8S
• Molecular Mass: 323.27982
• Monoisotopic Mass: 323.04233539
• SMILES: Nc1nc(=O)n(cc1)C1OC(COS(=O)(=O)O)C(O)C1O
• Canonical SMILES: OC1C(O)C(OC1n1ccc(nc1=O)N)COS(=O)(=O)O
• InChI: InChI=1S/C9H13N3O8S/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H,16,17,18)
• InChIKey: GSRRMZKNGWBOAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonic acid
• IUPAC Traditional name: [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonic acid
• Synonyms: CYTIDINE SULFATE

Database IDs

• PubChem SID: 162106110
• PubChem CID: 20511733

CALCULATED PROPERTIES

• Acid pKa: -2.0077157
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -5.1188445
• LogD (pH = 7.4): -5.1189322
• Log P: -3.8192272
• Molar Refractivity: 64.5366 cm^3
• Polarizability: 26.47196 Å^3
• Polar Surface Area: 171.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206131

MP Biomedicals Rare Chemical collection