5,6-diamino-2-sulfanylpyrimidin-4-ol sulfuric acid hydrate

• ChemBase ID: 150269
• Molecular Formular: C4H10N4O6S2
• Molecular Mass: 274.2754
• Monoisotopic Mass: 274.00417606
• SMILES: c1(c(nc(nc1O)S)N)N.O.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.Sc1nc(N)c(c(n1)O)N.O
• InChI: InChI=1S/C4H6N4OS.H2O4S.H2O/c5-1-2(6)7-4(10)8-3(1)9;1-5(2,3)4;/h5H2,(H4,6,7,8,9,10);(H2,1,2,3,4);1H2
• InChIKey: FPNMSAFUGFYKCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diamino-2-sulfanylpyrimidin-4-ol sulfuric acid hydrate
• IUPAC Traditional name: 5,6-diamino-2-sulfanylpyrimidin-4-ol sulfuric acid hydrate
• Synonyms: 4,5-Diamino-6-hydroxy-2-mercaptopyrimidine hemisulfate salt hydrate; 4,5-二氨基-2-硫脲嘧啶 半硫酸盐 水合物

Database IDs

• CAS Number: 304851-89-6
• MDL Number: MFCD00191981
• PubChem SID: 24864456; 162244430
• PubChem CID: 16212512

CALCULATED PROPERTIES

• Acid pKa: 9.011462
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.04901321
• LogD (pH = 7.4): 0.039087914
• Log P: 0.04922649
• Molar Refractivity: 42.6868 cm^3
• Polarizability: 14.581539 Å^3
• Polar Surface Area: 98.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C4H6N4OS · 0.5H2SO4 · xH2O

DETAILS

Sigma Aldrich - 392464

Packaging
5, 25 g in glass bottle