4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidine-2-thione dihydrate

• ChemBase ID: 104704
• Molecular Formular: C9H17N3O6S
• Molecular Mass: 295.31278
• Monoisotopic Mass: 295.08380628
• SMILES: O.O.Nc1nc(=S)n(cc1)C1OC(CO)C(O)C1O
• Canonical SMILES: OCC1OC(C(C1O)O)n1ccc(nc1=S)N.O.O
• InChI: InChI=1S/C9H13N3O4S.2H2O/c10-5-1-2-12(9(17)11-5)8-7(15)6(14)4(3-13)16-8;;/h1-2,4,6-8,13-15H,3H2,(H2,10,11,17);2*1H2
• InChIKey: REXGELPOJPMSGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidine-2-thione dihydrate
• IUPAC Traditional name: 4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione dihydrate
• Synonyms: 2-THIOCYTIDINE DIHYDRATE

Database IDs

• CAS Number: 13239-97-9
• EC Number: 236-214-8
• PubChem SID: 162093034
• PubChem CID: 22593294

CALCULATED PROPERTIES

• Acid pKa: 12.5557995
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.9077337
• LogD (pH = 7.4): -1.9076518
• Log P: -1.9076477
• Molar Refractivity: 62.5357 cm^3
• Polarizability: 24.719675 Å^3
• Polar Surface Area: 111.54 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 - 02156868

Dihydrate
Crystalline
Purity: 98%