(2S)-2-[(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

• ChemBase ID: 286850
• Molecular Formular: C19H19N7O6
• Molecular Mass: 441.39746
• Monoisotopic Mass: 441.13968136
• SMILES: O=C(O)CC[C@@H](C(=O)O)NC(=O)c1ccc(NCc2nc3c(nc2)nc(N)[nH]c3=O)cc1
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)[nH]c(n2)N
• InChI: InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
• InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
• IUPAC Traditional name: PteGlu
• Synonyms: Pteroylglutamic acid

Database IDs

• CAS Number: 59-30-3
• MDL Number: MFCD00079305
• PubChem SID: 180672381
• PubChem CID: 6037

CALCULATED PROPERTIES

• Acid pKa: 3.3753057
• H Acceptors: 11
• H Donor: 6
• LogD (pH = 5.5): -4.456783
• LogD (pH = 7.4): -7.4446125
• Log P: -1.2033509
• Molar Refractivity: 111.4446 cm^3
• Polarizability: 40.272724 Å^3
• Polar Surface Area: 208.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%