4-amino-6-{[(E)-2-hydroxyethenyl]amino}-2,5-dihydro-1,3,5-triazin-2-one

• ChemBase ID: 170534
• Molecular Formular: C5H7N5O2
• Molecular Mass: 169.14138
• Monoisotopic Mass: 169.05997449
• SMILES: n1c(=O)nc([nH]c1N)N/C=C/O
• Canonical SMILES: Nc1nc(=O)nc([nH]1)N/C=C/O
• InChI: InChI=1S/C5H7N5O2/c6-3-8-4(7-1-2-11)10-5(12)9-3/h1-2,11H,(H4,6,7,8,9,10,12)/b2-1+
• InChIKey: PZKMYFKPCOZSLE-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-{[(E)-2-hydroxyethenyl]amino}-2,5-dihydro-1,3,5-triazin-2-one
• IUPAC Traditional name: 4-amino-6-{[(E)-2-hydroxyethenyl]amino}-5H-1,3,5-triazin-2-one
• Synonyms: 4-Amino-6-[(2-hydroxyethenyl)amino]-1,3,5-triazin-2(1H)-one Hydrochloride; N-(2-Hydroxyethenyl)ammeline, Dihydrochloride

Database IDs

• CAS Number: 78098-50-7
• PubChem SID: 164226444
• PubChem CID: 71749018

CALCULATED PROPERTIES

• Acid pKa: 7.9103637
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.4979274
• LogD (pH = 7.4): -1.6016879
• Log P: -1.4963907
• Molar Refractivity: 39.1307 cm^3
• Polarizability: 14.707643 Å^3
• Polar Surface Area: 112.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Off-Whtie Solid

DETAILS

Toronto Research Chemicals - H941955

Intermediate in the production of modified guanine derivatives