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

• ChemBase ID: 106126
• Molecular Formular: C9H12N2O6
• Molecular Mass: 244.20138
• Monoisotopic Mass: 244.06953611
• SMILES: OCC1OC(C(O)C1O)c1c[nH]c(=O)[nH]c1=O
• Canonical SMILES: OCC1OC(C(C1O)O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)
• InChIKey: PTJWIQPHWPFNBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: β-PSEUDOURIDINE

Database IDs

• CAS Number: 1445-07-4
• PubChem SID: 162094230
• PubChem CID: 294335

CALCULATED PROPERTIES

• Acid pKa: 9.549382
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.100186
• LogD (pH = 7.4): -3.103181
• Log P: -3.100148
• Molar Refractivity: 52.440998 cm^3
• Polarizability: 20.901344 Å^3
• Polar Surface Area: 128.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

Product Information

• Purity: >99%

DETAILS

MP Biomedicals - 02199178

Syntetic
White powder
Purity: >99% by HPLC