(2R)-2-[(4S)-4-[(4R)-4-{[4-({[(6R)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid

• ChemBase ID: 1830
• Molecular Formular: C30H37N9O13
• Molecular Mass: 731.66728
• Monoisotopic Mass: 731.25108229
• SMILES: Nc1nc2c(N(C=O)[C@H](CNc3ccc(cc3)C(=O)N[C@H](CCC(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)CN2)c(=O)[nH]1
• Canonical SMILES: O=CN1[C@H](CNc2ccc(cc2)C(=O)N[C@@H](C(=O)O)CCC(=O)N[C@H](C(=O)O)CCC(=O)N[C@@H](C(=O)O)CCC(=O)O)CNc2c1c(=O)[nH]c(n2)N
• InChI: InChI=1S/C30H37N9O13/c31-30-37-24-23(26(46)38-30)39(13-40)16(12-33-24)11-32-15-3-1-14(2-4-15)25(45)36-19(29(51)52)6-9-21(42)34-17(27(47)48)5-8-20(41)35-18(28(49)50)7-10-22(43)44/h1-4,13,16-19,32H,5-12H2,(H,34,42)(H,35,41)(H,36,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H4,31,33,37,38,46)/t16-,17+,18-,19-/m1/s1
• InChIKey: ZLOMJLIQXBKNHU-FCGDIQPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(4S)-4-[(4R)-4-{[4-({[(6R)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid
• IUPAC Traditional name: (2R)-2-[(4S)-4-[(4R)-4-{[4-({[(6R)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid
• Synonyms: Triglu-5-Formyl-Tetrahydrofolate

Database IDs

• PubChem SID: 160965285; 46506661
• PubChem CID: 46936296

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.338142
• H Acceptors: 17
• H Donor: 11
• LogD (pH = 5.5): -11.927065
• LogD (pH = 7.4): -17.131554
• Log P: -5.5962934
• Molar Refractivity: 182.8376 cm^3
• Polarizability: 65.498886 Å^3
• Polar Surface Area: 348.35 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -1.81
• LOG S: -3.3
• Solubility (Water): 3.68e-01 g/l

DETAILS

DrugBank - DB02067

Drug information: experimental