6-(dimethoxymethyl)-2-sulfanylpyrimidin-4-ol

• ChemBase ID: 73349
• Molecular Formular: C7H10N2O3S
• Molecular Mass: 202.2309
• Monoisotopic Mass: 202.04121319
• SMILES: n1c(nc(cc1C(OC)OC)O)S
• Canonical SMILES: COC(c1cc(O)nc(n1)S)OC
• InChI: InChI=1S/C7H10N2O3S/c1-11-6(12-2)4-3-5(10)9-7(13)8-4/h3,6H,1-2H3,(H2,8,9,10,13)
• InChIKey: VNDSDTFFQWATLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(dimethoxymethyl)-2-sulfanylpyrimidin-4-ol
• IUPAC Traditional name: 6-(dimethoxymethyl)-2-sulfanylpyrimidin-4-ol
• Synonyms: 4-(Dimethoxymethyl)-6-hydroxypyrimidine-2-thiol

Database IDs

• MDL Number: MFCD00662704
• PubChem SID: 162038269
• PubChem CID: 2736189

CALCULATED PROPERTIES

• Acid pKa: 8.940791
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4241048
• LogD (pH = 7.4): 1.4123986
• Log P: 1.4242563
• Molar Refractivity: 49.967 cm^3
• Polarizability: 19.207024 Å^3
• Polar Surface Area: 64.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-179°C

Safety Information

• Storage Warning: Irritant/Stench