Triglu-5-Formyl-Tetrahydrofolate

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as tetrahydrofolic acids and derivatives. These are heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with at least one L-glutamic acid unit (or a derivative thereof) .

Tetrahydrofolic acids and derivatives

Organic compounds

Organoheterocyclic compounds

Pteridines and derivatives

Pterins and derivatives

Calculated Property

kind Value Source
logP -1.8 ALOGPS
logS -3.3 ALOGPS
Water Solubility 3.68e-01 g/l ALOGPS
logP -5.6 ChemAxon
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 ChemAxon
Traditional IUPAC 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 ChemAxon
Molecular Weight 731.6673 ChemAxon
Monoisotopic Weight 731.251082315 ChemAxon
SMILES NC1=NC2=C(N(C=O)[C@H](CNC3=CC=C(C=C3)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)N1 ChemAxon
Molecular Formula C30H37N9O13 ChemAxon
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 ChemAxon
InChIKey InChIKey=ZLOMJLIQXBKNHU-FCGDIQPGSA-N ChemAxon
Polar Surface Area (PSA) 348.35 ChemAxon
Refractivity 182.84 ChemAxon
Polarizability 70.48 ChemAxon
Rotatable Bond Count 19 ChemAxon
H Bond Acceptor Count 17 ChemAxon
H Bond Donor Count 11 ChemAxon
pKa (strongest acidic) 2.34 ChemAxon
pKa (strongest basic) 4.44 ChemAxon
Physiological Charge -4 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 0 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Serine hydroxymethyltransferase, cytosolic : in Human