(10R)-10-Formyl-5,8,10-Trideazafolic Acid

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Stilbenes

Organic compounds

Phenylpropanoids and polyketides

Stilbenes

Calculated Property

kind Value Source
logP 1.08 ALOGPS
logS -3.8 ALOGPS
Water Solubility 7.16e-02 g/l ALOGPS
logP 1.72 ChemAxon
IUPAC Name (2S)-2-({4-[(1R)-2-(2-amino-4-hydroxyquinazolin-6-yl)-1-carboxyethyl]phenyl}formamido)pentanedioic acid ChemAxon
Traditional IUPAC Name (2S)-2-({4-[(1R)-2-(2-amino-4-hydroxyquinazolin-6-yl)-1-carboxyethyl]phenyl}formamido)pentanedioic acid ChemAxon
Molecular Weight 482.4428 ChemAxon
Monoisotopic Weight 482.1437637 ChemAxon
SMILES NC1=NC(O)=C2C=C(C[C@@H](C(O)=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C=CC2=N1 ChemAxon
Molecular Formula C23H22N4O8 ChemAxon
InChI InChI=1S/C23H22N4O8/c24-23-26-16-6-1-11(10-15(16)20(31)27-23)9-14(21(32)33)12-2-4-13(5-3-12)19(30)25-17(22(34)35)7-8-18(28)29/h1-6,10,14,17H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H,34,35)(H3,24,26,27,31)/t14-,17+/m1/s1 ChemAxon
InChIKey InChIKey=DAOQLLQRJAXMGY-PBHICJAKSA-N ChemAxon
Polar Surface Area (PSA) 213.03 ChemAxon
Refractivity 121.66 ChemAxon
Polarizability 47 ChemAxon
Rotatable Bond Count 10 ChemAxon
H Bond Acceptor Count 11 ChemAxon
H Bond Donor Count 6 ChemAxon
pKa (strongest acidic) 3.11 ChemAxon
pKa (strongest basic) 2.03 ChemAxon
Physiological Charge -3 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

  • Phosphoribosylglycinamide formyltransferase : in Escherichia coli (strain K12)