2-[(4-{[(2-amino-4-oxo-4,8-dihydropteridin-6-yl)methyl]amino}-3,5-dibromophenyl)formamido]pentanedioic acid

• ChemBase ID: 131097
• Molecular Formular: C19H17Br2N7O6
• Molecular Mass: 599.18958
• Monoisotopic Mass: 596.9607053
• SMILES: c1c(cc(c(c1Br)NCc1c[nH]c2nc(nc(=O)c2n1)N)Br)C(=O)NC(CCC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CCC(C(=O)O)NC(=O)c1cc(Br)c(c(c1)Br)NCc1c[nH]c2c(n1)c(=O)nc(n2)N
• InChI: InChI=1S/C19H17Br2N7O6/c20-9-3-7(16(31)26-11(18(33)34)1-2-12(29)30)4-10(21)13(9)23-5-8-6-24-15-14(25-8)17(32)28-19(22)27-15/h3-4,6,11,23H,1-2,5H2,(H,26,31)(H,29,30)(H,33,34)(H3,22,24,27,28,32)
• InChIKey: AVXZOFMHKKIYAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-{[(2-amino-4-oxo-4,8-dihydropteridin-6-yl)methyl]amino}-3,5-dibromophenyl)formamido]pentanedioic acid
• IUPAC Traditional name: 2-[(4-{[(2-amino-4-oxo-8H-pteridin-6-yl)methyl]amino}-3,5-dibromophenyl)formamido]pentanedioic acid
• Synonyms: 3′,5′-Dibromofolic acid

Database IDs

• CAS Number: 2536-53-0
• PubChem SID: 162225375
• PubChem CID: 4022521

CALCULATED PROPERTIES

• Acid pKa: 2.2856529
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): -5.4070206
• LogD (pH = 7.4): -6.7484455
• Log P: -0.1903562
• Molar Refractivity: 126.0099 cm^3
• Polarizability: 46.591393 Å^3
• Polar Surface Area: 207.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C