methyl 4-{[(2,4-diamino-7-hydroxypteridin-6-yl)methyl](methyl)amino}benzoate

• ChemBase ID: 170404
• Molecular Formular: C16H17N7O3
• Molecular Mass: 355.35128
• Monoisotopic Mass: 355.13928744
• SMILES: c1(nc(nc2c1nc(c(n2)O)CN(c1ccc(cc1)C(=O)OC)C)N)N
• Canonical SMILES: COC(=O)c1ccc(cc1)N(Cc1nc2c(N)nc(nc2nc1O)N)C
• InChI: InChI=1S/C16H17N7O3/c1-23(9-5-3-8(4-6-9)15(25)26-2)7-10-14(24)21-13-11(19-10)12(17)20-16(18)22-13/h3-6H,7H2,1-2H3,(H5,17,18,20,21,22,24)
• InChIKey: RYJBXJXLCKKHER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(2,4-diamino-7-hydroxypteridin-6-yl)methyl](methyl)amino}benzoate
• IUPAC Traditional name: methyl 4-{[(2,4-diamino-7-hydroxypteridin-6-yl)methyl](methyl)amino}benzoate
• Synonyms: 4-Amino-4-deoxy-7-hydroxy-N10-methylpteroic Acid Methyl Ester; 4-[[(2,4-Diamino-1,7-dihydro-7-oxo-6-pteridinyl)methyl]methylamino]benzoic Acid Methyl Ester; 7-Hydroxy DAMPA Methyl Ester

Database IDs

• PubChem SID: 164226314
• PubChem CID: 71748961

CALCULATED PROPERTIES

• Acid pKa: 8.815117
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 1.5240365
• LogD (pH = 7.4): 1.508205
• Log P: 1.5243223
• Molar Refractivity: 98.1865 cm^3
• Polarizability: 35.37896 Å^3
• Polar Surface Area: 153.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - H931515

Intermediate in the preparation of DAMPA metabolites.