5-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 153574
• Molecular Formular: C9H13N3O5
• Molecular Mass: 243.21662
• Monoisotopic Mass: 243.08552053
• SMILES: c1c(c(=O)[nH]c(=O)n1C1CC(C(O1)CO)O)N
• Canonical SMILES: OCC1OC(CC1O)n1cc(N)c(=O)[nH]c1=O
• InChI: InChI=1S/C9H13N3O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3,10H2,(H,11,15,16)
• InChIKey: OZMVAFPILSPXRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrimidine-2,4-dione
• Synonyms: 5-Amino-2′-deoxyuridine

Database IDs

• CAS Number: 5536-30-1
• EC Number: 226-894-4
• PubChem SID: 162247713
• PubChem CID: 1803

CALCULATED PROPERTIES

• Acid pKa: 9.475768
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.3986547
• LogD (pH = 7.4): -2.4022002
• Log P: -2.3986094
• Molar Refractivity: 54.6798 cm^3
• Polarizability: 21.362917 Å^3
• Polar Surface Area: 125.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C9H13N3O5