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2134-76-1 molecular structure
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4-{[(2-amino-4-oxo-1,4,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoic acid

ChemBase ID: 127037
Molecular Formular: C14H14N6O3
Molecular Mass: 314.29936
Monoisotopic Mass: 314.11273834
SMILES and InChIs

SMILES:
O=C(O)c1ccc(cc1)NCC1=Nc2c(=O)nc([nH]c2NC1)N
Canonical SMILES:
OC(=O)c1ccc(cc1)NCC1=Nc2c(NC1)[nH]c(nc2=O)N
InChI:
InChI=1S/C14H14N6O3/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/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)
InChIKey:
WBFYVDCHGVNRBH-UHFFFAOYSA-N

Cite this record

CBID:127037 http://www.chembase.cn/molecule-127037.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[(2-amino-4-oxo-1,4,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoic acid
IUPAC Traditional name
dihydropteroate
Synonyms
Dihydropteroate
CAS Number
2134-76-1
Beilstein Number
1226443
PubChem SID
162221360
PubChem CID
170
CHEBI ID
4581
Chemspider ID
165
KEGG ID
C00921
Wikipedia Title
Dihydropteroate

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.7233152  H Acceptors
H Donor LogD (pH = 5.5) -1.4520637 
LogD (pH = 7.4) -3.3178465  Log P -0.662458 
Molar Refractivity 92.9036 cm3 Polarizability 30.033278 Å3
Polar Surface Area 141.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Safety Statements
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DETAILS

DETAILS

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REFERENCES

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