APT

2-AMINO-6-[(4-CARBOXY-PHENYLAMINO)-METHYL]-4-HYDROXY-PTERIDIN-1-IUM

Created:1999-07-08
Last modified:  2020-06-05

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Chemical Details

Formal Charge1
Atom Count36
Chiral Atom Count0
Bond Count38
Aromatic Bond Count17
2D diagram of APT

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Chemical Component Summary

Name2-AMINO-6-[(4-CARBOXY-PHENYLAMINO)-METHYL]-4-HYDROXY-PTERIDIN-1-IUM
SynonymsPTERIC ACID
Systematic Name (OpenEye OEToolkits)4-[(2-amino-4-hydroxy-pteridin-1-ium-6-yl)methylamino]benzoic acid
FormulaC14 H13 N6 O3
Molecular Weight313.291
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)c1ccc(cc1)NCc2nc3c(nc2)[nH+]c(nc3O)N
SMILESCACTVS3.341Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2[nH+]1
SMILESOpenEye OEToolkits1.5.0c1cc(ccc1C(=O)O)NCc2cnc3c(n2)c(nc([nH+]3)N)O
Canonical SMILESCACTVS3.341 Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2[nH+]1
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc(ccc1C(=O)O)NCc2cnc3c(n2)c(nc([nH+]3)N)O
InChIInChI1.03 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)/p+1
InChIKeyInChI1.03 JOAQINSXLLMRCV-UHFFFAOYSA-O

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB04357 
NamePteric acid
Groups experimental
SynonymsPteric acid

Related Resource References

Resource NameReference
PubChem 5287694, 4472713, 135497492
ChEBI CHEBI:40856