6-amino-5-nitroso-1,3-dipropyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 160063
• Molecular Formular: C10H16N4O3
• Molecular Mass: 240.25904
• Monoisotopic Mass: 240.12224039
• SMILES: n1(c(=O)n(c(c(c1=O)N=O)N)CCC)CCC
• Canonical SMILES: CCCn1c(N)c(N=O)c(=O)n(c1=O)CCC
• InChI: InChI=1S/C10H16N4O3/c1-3-5-13-8(11)7(12-17)9(15)14(6-4-2)10(13)16/h3-6,11H2,1-2H3
• InChIKey: HLHWJHPBAYITQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-nitroso-1,3-dipropyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-5-nitroso-1,3-dipropylpyrimidine-2,4-dione
• Synonyms: 6-Amino-5-nitroso-1,3-dipropyl-2,4(1H,3H)-pyrimidinedione; 6-Amino-5-nitroso-1,3-dipropyluracil; 6-Amino-1,3-dipropyl-5-nitrosouracil

Database IDs

• CAS Number: 81250-33-1
• PubChem SID: 162254198
• PubChem CID: 5182018

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.55007493
• LogD (pH = 7.4): 0.55008185
• Log P: 0.55008197
• Molar Refractivity: 70.7896 cm^3
• Polarizability: 22.899529 Å^3
• Polar Surface Area: 96.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; DMSO; Methanol
• Apperance: Purple Solid
• Melting Point: 205-210°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A608000

An intermediate used for the sythesis of xanthine derivatives.

REFERENCES

• Daly, J.W., et al.: J. Med. Chem., 28, 487 (1985)
• Erickson, R.H., et al.: J. Med. Chem., 34, 3405 (1985)