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

• ChemBase ID: 153431
• Molecular Formular: C9H13N3O6
• Molecular Mass: 259.21602
• Monoisotopic Mass: 259.08043515
• SMILES: c1c(c(=O)[nH]c(=O)n1C1C(C(C(O1)CO)O)O)N
• Canonical SMILES: OCC1OC(C(C1O)O)n1cc(N)c(=O)[nH]c1=O
• InChI: InChI=1S/C9H13N3O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2,10H2,(H,11,16,17)
• InChIKey: YBTWWWIJBCCYNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrimidine-2,4-dione
• Synonyms: 5-Aminouridine hydrochloride

Database IDs

• CAS Number: 2149-76-0
• MDL Number: MFCD00058224
• PubChem SID: 162247570
• PubChem CID: 251784

CALCULATED PROPERTIES

• Acid pKa: 9.471011
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -3.2992933
• LogD (pH = 7.4): -3.3028777
• Log P: -3.2992475
• Molar Refractivity: 56.1905 cm^3
• Polarizability: 22.07473 Å^3
• Polar Surface Area: 145.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C9H13N3O6 · HCl