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

• ChemBase ID: 118866
• Molecular Formular: C10H15N3O5
• Molecular Mass: 257.2432
• Monoisotopic Mass: 257.1011706
• SMILES: n1(C2C(C(C(O2)CO)O)(O)C)c(=O)nc(cc1)N
• Canonical SMILES: OCC1OC(C(C1O)(C)O)n1ccc(nc1=O)N
• InChI: InChI=1S/C10H15N3O5/c1-10(17)7(15)5(4-14)18-8(10)13-3-2-6(11)12-9(13)16/h2-3,5,7-8,14-15,17H,4H2,1H3,(H2,11,12,16)
• InChIKey: PPUDLEUZKVJXSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
• Synonyms: Structure contains non-supported carbohydrate derivative!

Database IDs

• MDL Number: MFCD16653460
• PubChem SID: 162102704
• PubChem CID: 13871033

CALCULATED PROPERTIES

• Acid pKa: 12.432154
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -2.516941
• LogD (pH = 7.4): -2.5169446
• Log P: -2.5169406
• Molar Refractivity: 59.183 cm^3
• Polarizability: 23.29661 Å^3
• Polar Surface Area: 128.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -2.408

Product Information

• Purity: 95+%