[(2R,5S)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 2-hydroxybenzoate

• ChemBase ID: 288354
• Molecular Formular: C15H15N3O5S
• Molecular Mass: 349.3617
• Monoisotopic Mass: 349.0732416
• SMILES: O=C(OC[C@@H]1O[C@H](n2ccc(N)nc2=O)CS1)c1ccccc1O
• Canonical SMILES: Nc1ccn(c(=O)n1)[C@@H]1CS[C@@H](O1)COC(=O)c1ccccc1O
• InChI: InChI=1S/C15H15N3O5S/c16-11-5-6-18(15(21)17-11)12-8-24-13(23-12)7-22-14(20)9-3-1-2-4-10(9)19/h1-6,12-13,19H,7-8H2,(H2,16,17,21)/t12-,13+/m0/s1
• InChIKey: MUAWHSKZVSAWMH-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,5S)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 2-hydroxybenzoate
• IUPAC Traditional name: [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 2-hydroxybenzoate
• Synonyms: ((2R,5S)-5-(4-Amino-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl)methyl 2-hydroxybenzoate

Database IDs

• CAS Number: 173522-96-8
• PubChem SID: 180673885
• PubChem CID: 21968124

CALCULATED PROPERTIES

• Acid pKa: 9.716871
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7466
• LogD (pH = 7.4): 1.7445544
• Log P: 1.746627
• Molar Refractivity: 86.9674 cm^3
• Polarizability: 33.501373 Å^3
• Polar Surface Area: 114.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%