pyrimidine-4,5,6-triamine sulfuric acid hydrate

• ChemBase ID: 111397
• Molecular Formular: C4H11N5O5S
• Molecular Mass: 241.22564
• Monoisotopic Mass: 241.04808948
• SMILES: O.OS(=O)(=O)O.Nc1ncnc(N)c1N
• Canonical SMILES: OS(=O)(=O)O.Nc1c(N)ncnc1N.O
• InChI: InChI=1S/C4H7N5.H2O4S.H2O/c5-2-3(6)8-1-9-4(2)7;1-5(2,3)4;/h1H,5H2,(H4,6,7,8,9);(H2,1,2,3,4);1H2
• InChIKey: WRXLIMZODSSQIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidine-4,5,6-triamine sulfuric acid hydrate
• IUPAC Traditional name: pyrimidine-4,5,6-triamine sulfuric acid hydrate
• Synonyms: 4,5,6-TRIAMINOPYRIMIDINE SULFATE; 4,5,6-Pyrimidinetriamine Sulfate Monohydrate; NSC 49184; 4,5,6-Triaminopyrimidine Sulfate Hydrate

Database IDs

• CAS Number: 6640-23-9
• PubChem SID: 162097086
• PubChem CID: 201714

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.053987
• LogD (pH = 7.4): -1.7646672
• Log P: -1.2481273
• Molar Refractivity: 37.4505 cm^3
• Polarizability: 12.001822 Å^3
• Polar Surface Area: 103.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off-White Solid
• Melting Point: >350°C dec.

Safety Information

• RTECS: UW5825000

DETAILS

MP Biomedicals - 05219011

MP Biomedicals Rare Chemical collection

Toronto Research Chemicals - T767225

4,5,6-Triaminopyrimidine is used in Adenine (A280480) synthesis.

REFERENCES

• Young, R.C., et al.: J. Med. Chem., 33, 2073 (1990)