bis[(1,1,1,3,3,3-2H6)propan-2-yl]pteridine-2,4-diamine; phosphoperoxol

• ChemBase ID: 166808
• Molecular Formular: C12H19N6O4P
• Molecular Mass: 342.290821
• Monoisotopic Mass: 342.12053975
• SMILES: n1c(nc2c(c1N)nc(c(n2)C(C)C)C(C)C)N.P(=O)(=O)OO
• Canonical SMILES: Nc1nc2nc(C(C)C)c(nc2c(n1)N)C(C)C.OOP(=O)=O
• InChI: InChI=1S/C12H18N6.HO4P/c1-5(2)7-8(6(3)4)16-11-9(15-7)10(13)17-12(14)18-11;1-4-5(2)3/h5-6H,1-4H3,(H4,13,14,16,17,18);1H
• InChIKey: BVEGYGUOKGBDAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[(1,1,1,3,3,3-^2H₆)propan-2-yl]pteridine-2,4-diamine; phosphoperoxol
• IUPAC Traditional name: bis[(1,1,1,3,3,3-^2H₆)propan-2-yl]pteridine-2,4-diamine; phosphoperoxol
• Synonyms: 6,7-Bis(1-methylethyl)-2,4-pteridinediamine-d12 Phosphate; NSC 98771-d12; 2,4-Diamino-6,7-diisopropylpteridine-d12 Phosphate

Database IDs

• PubChem SID: 162260941
• PubChem CID: 71315889

CALCULATED PROPERTIES

• Acid pKa: 15.878708
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0656626
• LogD (pH = 7.4): 2.0657477
• Log P: 2.0657487
• Molar Refractivity: 72.9336 cm^3
• Polarizability: 26.767633 Å^3
• Polar Surface Area: 103.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D416287

Labelled 2,4-Diamino-6,7-diisopropylpteridine Phosphate, a pteridine derivative that shows protective effects in mice infected with Vibrio cholerae.

REFERENCES

• Collier, H.O. et al.: Ana. Trop. Med. Parasitol., 45, 58 (1951)