1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidene-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase ID: 103557
• Molecular Formular: C9H12N2O5S
• Molecular Mass: 260.26698
• Monoisotopic Mass: 260.04669249
• SMILES: OCC1OC(C(O)C1O)n1ccc(=S)[nH]c1=O
• Canonical SMILES: OCC1OC(C(C1O)O)n1ccc(=S)[nH]c1=O
• InChI: InChI=1S/C9H12N2O5S/c12-3-4-6(13)7(14)8(16-4)11-2-1-5(17)10-9(11)15/h1-2,4,6-8,12-14H,3H2,(H,10,15,17)
• InChIKey: ZLOIGESWDJYCTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidene-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC Traditional name: 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidene-3H-pyrimidin-2-one
• Synonyms: 4-THIOURIDINE

Database IDs

• CAS Number: 13957-31-8
• EC Number: 237-735-3
• PubChem SID: 162090718
• PubChem CID: 3954028

CALCULATED PROPERTIES

• Acid pKa: 7.8987784
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.5270833
• LogD (pH = 7.4): -1.6434305
• Log P: -1.5253725
• Molar Refractivity: 60.5565 cm^3
• Polarizability: 24.094425 Å^3
• Polar Surface Area: 102.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: ~98%

DETAILS

MP Biomedicals - 02152134

Light yellow crystals
Purity: ~98%

MP Biomedicals - 05205501

MP Biomedicals Rare Chemical collection