2-amino-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydropyrimidin-4-one

• ChemBase ID: 66457
• Molecular Formular: C9H13N3O5
• Molecular Mass: 243.21662
• Monoisotopic Mass: 243.08552053
• SMILES: c1(nc(=O)c(c[nH]1)[C@H]1[C@H](O)[C@H](O)[C@H](O1)CO)N
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1c[nH]c(nc1=O)N
• InChI: InChI=1S/C9H13N3O5/c10-9-11-1-3(8(16)12-9)7-6(15)5(14)4(2-13)17-7/h1,4-7,13-15H,2H2,(H3,10,11,12,16)/t4-,5-,6-,7+/m1/s1
• InChIKey: MPDKOGQMQLSNOF-GBNDHIKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-amino-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidin-4-one
• Synonyms: Pseudoisocytidine

Database IDs

• CAS Number: 57100-18-2
• PubChem SID: 162032195
• PubChem CID: 124345

CALCULATED PROPERTIES

• Acid pKa: 7.1929345
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -3.3793194
• LogD (pH = 7.4): -3.730388
• Log P: -3.371323
• Molar Refractivity: 54.4202 cm^3
• Polarizability: 21.48729 Å^3
• Polar Surface Area: 137.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%