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119-24-4 molecular structure
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4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid

ChemBase ID: 287447
Molecular Formular: C14H12N6O3
Molecular Mass: 312.28348
Monoisotopic Mass: 312.09708827
SMILES and InChIs

SMILES:
Nc1nc2ncc(CNc3ccc(cc3)C(=O)O)nc2c(=O)[nH]1
Canonical SMILES:
OC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)[nH]c(n2)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)
InChIKey:
JOAQINSXLLMRCV-UHFFFAOYSA-N

Cite this record

CBID:287447 http://www.chembase.cn/molecule-287447.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid
IUPAC Traditional name
4-benzoic acid
Synonyms
4-(((2-Amino-4-oxo-3,4-dihydropteridin-6-yl)methyl)amino)benzoic acid
CAS Number
119-24-4
MDL Number
MFCD00075823
PubChem SID
180672978
PubChem CID
95054

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD149448 Please log in.
Data Source Data ID
PubChem 95054 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.722752  H Acceptors
H Donor LogD (pH = 5.5) -0.86796254 
LogD (pH = 7.4) -2.646084  Log P -0.02166932 
Molar Refractivity 83.3568 cm3 Polarizability 29.368786 Å3
Polar Surface Area 142.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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