| Sonrisas canónicas | C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)O |
|---|---|
| IUPAC Name | 4-[(2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoic acid |
| InChIKey | CQQLECJFFZOOBZ-UHFFFAOYSA-N |
| INCHI | 1S/C15H16N6O4/c16-15-19-12-11(13(23)20-15)21(7-22)10(6-18-12)5-17-9-3-1-8(2-4-9)14(24)25/h1-4,7,10,17H,5-6H2,(H,24,25)(H4,16,18,19,20,23) |
| Isómeros SMILES | C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)O |
| PubChem CID | 135991838 |
| Peso molecular | 344.33 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Clase | Pteridines and derivatives |
| Subclass | Pterins and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pterins and derivatives |
| Alternative Parents | Aminobenzoic acids Benzoic acids Aniline and substituted anilines Phenylalkylamines Benzoyl derivatives Aminopyrimidines and derivatives Secondary alkylarylamines Pyrimidones Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids Azacyclic compounds Carboxylic acids Carbonyl compounds Organic oxides Organopnictogen compounds Primary amines Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Pterin - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Phenylalkylamine - Aniline or substituted anilines - Aminopyrimidine - Pyrimidone - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Tertiary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Amino acid - Azacycle - Carboxylic acid derivative - Carboxylic acid - Secondary amine - Organic oxide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Amine - Primary amine - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one. |
| External Descriptors | Not available |
| Peso molecular | 344.330 g/mol |
|---|---|
| XLogP3 | -0.500 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 4 |
| Exact Mass | 344.123 Da |
| Monoisotopic Mass | 344.123 Da |
| Topological Polar Surface Area | 149.000 Ų |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 638.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
