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

• ChemBase ID: 201604
• Molecular Formular: C10H14N2O5
• Molecular Mass: 242.22856
• Monoisotopic Mass: 242.09027156
• SMILES: n1([C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)c(=O)cc(cc1)N
• Canonical SMILES: OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1ccc(cc1=O)N
• InChI: InChI=1S/C10H14N2O5/c11-5-1-2-12(7(14)3-5)10-9(16)8(15)6(4-13)17-10/h1-3,6,8-10,13,15-16H,4,11H2/t6-,8-,9+,10-/m1/s1
• InChIKey: OGADSZTVCUXSOK-SFKDOBOXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-2-one

Database IDs

• PubChem SID: 164257514
• PubChem CID: 7088272

CALCULATED PROPERTIES

• Acid pKa: 12.554954
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.5793679
• LogD (pH = 7.4): -2.5792878
• Log P: -2.5792837
• Molar Refractivity: 58.1914 cm^3
• Polarizability: 22.28115 Å^3
• Polar Surface Area: 116.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds