chempirical

Pteroic acid

C14H12N6O3CAS 119-24-4312.29 g/mol

Open in Covalent MOL file
HNNOHNHNOOHNHN
Carboxylic acidPhenolSecondary amine

Properties

Molecular formula
C14H12N6O3
Molar mass
312.29 g/mol
Exact mass
312.0971 Da
Melting point
above 400 °C
logP
0.85Crippen estimate
Polar surface area
147.9 Ų
H-bond donors / acceptors
5 / 7
Rotatable bonds
4

Identifiers

CAS number
119-24-4
SMILES
N=c1nc(O)c2nc(CNc3ccc(C(=O)O)cc3)cnc2[nH]1
InChIKey
JOAQINSXLLMRCV-UHFFFAOYSA-N
InChI
InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)

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Names and synonyms

7 names
  • Benzoic acid, 4-[[(2-amino-3,4-dihydro-4-oxo-6-pteridinyl)methyl]amino]-
  • Benzoic acid, 4-[[(2-amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl]amino]-
  • Benzoic acid, p-[[(2-amino-3,4-dihydro-4-oxo-6-pteridinyl)methyl]amino]-
  • 4-[[(2-Amino-3,4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoic acid
  • p-[(2-Amino-4-hydroxy-6-pteridylmethyl)amino]benzoic acid
  • NSC 14972
  • Pyrofolic acid

Work with Pteroic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Folic acid59-30-364 % similar Aminopterin54-62-645 % similar 4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-D]pyrimidin-5-yl)ethyl]benzoic acid137281-39-144 % similar Pterin2236-60-441 % similar Tetrahydrofolic acid135-16-038 % similar Dihydrofolic acid4033-27-638 % similar Biopterin22150-76-138 % similar 2-Amino-5-pyrimidinecarboxylic acid3167-50-835 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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