10-CF3C(OH)2-DDACTHF

Synonyms :
Hydrolyzed Form of 10-trifluoroacetyl-5,10-dideaza-acyclic-5,6,7,8-tetrahydrofolic acid

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as hippuric acids. These are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.

Hippuric acids

Organic compounds

Benzenoids

Benzene and substituted derivatives

Benzamides

Chemical Name

Hydrolyzed Form of 10-trifluoroacetyl-5,10-dideaza-acyclic-5,6,7,8-tetrahydrofolic acid

Calculated Property

kind Value Source
logP -2.3 ALOGPS
logS -2.7 ALOGPS
Water Solubility 1.04e+00 g/l ALOGPS
logP -3.8 ChemAxon
IUPAC Name (2R)-2-({4-[(3S)-6-[(2R,4S,5R)-2,4-diamino-6-oxo-1,3-diazinan-5-yl]-1,1,1-trifluoro-2,2-dihydroxyhexan-3-yl]phenyl}formamido)pentanedioic acid ChemAxon
Traditional IUPAC Name 10-CF3C(OH)2-ddacthf ChemAxon
Molecular Weight 549.4975 ChemAxon
Monoisotopic Weight 549.204647576 ChemAxon
SMILES N[C@@H]1N[C@H](N)[C@@H](CCC[C@@H](C2=CC=C(C=C2)C(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)(O)C(F)(F)F)C(=O)N1 ChemAxon
Molecular Formula C22H30F3N5O8 ChemAxon
InChI InChI=1S/C22H30F3N5O8/c23-22(24,25)21(37,38)13(3-1-2-12-16(26)29-20(27)30-18(12)34)10-4-6-11(7-5-10)17(33)28-14(19(35)36)8-9-15(31)32/h4-7,12-14,16,20,29,37-38H,1-3,8-9,26-27H2,(H,28,33)(H,30,34)(H,31,32)(H,35,36)/t12-,13+,14-,16+,20-/m1/s1 ChemAxon
InChIKey InChIKey=KOLDLUFBEMUZIM-WUAYEBGVSA-N ChemAxon
Polar Surface Area (PSA) 237.33 ChemAxon
Refractivity 122.56 ChemAxon
Polarizability 50.66 ChemAxon
Rotatable Bond Count 13 ChemAxon
H Bond Acceptor Count 11 ChemAxon
H Bond Donor Count 9 ChemAxon
pKa (strongest acidic) 2.84 ChemAxon
pKa (strongest basic) 7.33 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 0 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Trifunctional purine biosynthetic protein adenosine-3 : in Human