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4-(1-(2，4-Diaminopteridin-6-yl)pent-4-yn-2-yl)benzoicacid - ≥97%, high purity , CAS No.146464-93-9
Basic Description
Specifications & Purity
≥97%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pteridines and derivatives
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Pteridines and derivatives
Alternative Parents
Aromatic monoterpenoids Bicyclic monoterpenoids Benzoic acids Benzoyl derivatives Aminopyrimidines and derivatives Pyrazines Imidolactams Heteroaromatic compounds Amino acids Acetylides Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Primary amines Organic oxides Organopnictogen compounds Hydrocarbon derivatives Organooxygen compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
P-cymene - Aromatic monoterpenoid - Bicyclic monoterpenoid - Monoterpenoid - Pteridine - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Aminopyrimidine - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyrimidine - Pyrazine - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Acetylide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Primary amine - Organopnictogen compound - Amine - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoic acid
INCHI
InChI=1S/C18H16N6O2/c1-2-3-12(10-4-6-11(7-5-10)17(25)26)8-13-9-21-16-14(22-13)15(19)23-18(20)24-16/h1,4-7,9,12H,3,8H2,(H,25,26)(H4,19,20,21,23,24)
InChIKey
YDEZNQPWTMVPCH-UHFFFAOYSA-N
Smiles
C#CCC(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)O
Isomeric SMILES
C#CCC(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)O
PubChem CID
11002545
Molecular Weight
348.36
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
348.400 g/mol
XLogP3
1.300
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Rotatable Bond Count
5
Exact Mass
348.133 Da
Monoisotopic Mass
348.133 Da
Topological Polar Surface Area
141.000 Ų
Heavy Atom Count
26
Formal Charge
0
Complexity
541.000
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
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