4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid

C15H13N5O4 — CID 135409548

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IUPAC4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid
SMILESO=C(CCn1cnc2c(=O)[nH]cnc21)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H13N5O4/c21-11(19-10-3-1-9(2-4-10)15(23)24)5-6-20-8-18-12-13(20)16-7-17-14(12)22/h1-4,7-8H,5-6H2,(H,19,21)(H,23,24)(H,16,17,22)
InChIKeyJMPOIZCOJJMTHI-UHFFFAOYSA-N
MW327.30 g/mol
LogP0.85
Rot. Bonds5

About 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid

4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid (PubChem CID 135409548) has the molecular formula C15H13N5O4 and a molecular weight of 327.30 g/mol. Its IUPAC name is 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid
PubChem CID135409548
Molecular FormulaC15H13N5O4
Molecular Weight327.30 g/mol
Exact Mass327.10
IUPAC Name4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid
SMILESO=C(CCn1cnc2c(=O)[nH]cnc21)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H13N5O4/c21-11(19-10-3-1-9(2-4-10)15(23)24)5-6-20-8-18-12-13(20)16-7-17-14(12)22/h1-4,7-8H,5-6H2,(H,19,21)(H,23,24)(H,16,17,22)
InChIKeyJMPOIZCOJJMTHI-UHFFFAOYSA-N
XLogP0.85
TPSA129.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Pteroic Acid
CID 135398749
N10-(Trifluoroacetyl)pteroic acid
CID 135405262
ethyl 2-{[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetyl]amino}benzoate
CID 1116265
Methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
CID 2999331
4-[5-(6-sulfanylidene-3H-purin-9-yl)pentanoylamino]benzoic acid
CID 3937364
Metfol-B
CID 135441780
Homopteroic acid
CID 135454060
methyl 4-({[1-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]carbonyl}amino)benzenecarboxylate
CID 1472422
4-[[3-(2-methylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid
CID 2823225
4-Azido-2-[[[2-butyl-3-[(4-carboxyphenyl)methyl]-5-tritioimidazol-4-yl]-tritiomethyl]amino]benzoic acid
CID 10647281
4-azido-2-[2-butyl-1-(4-carboxybenzyl)-1H-5-imidazolylmethylamino]benzoic acid
CID 11744384
ethyl 4-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]benzoate
CID 16746607

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid?
The IUPAC name of 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid (CID 135409548) is 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid?
The canonical SMILES for 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid is O=C(CCn1cnc2c(=O)[nH]cnc21)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid?
The InChIKey is JMPOIZCOJJMTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O4/c21-11(19-10-3-1-9(2-4-10)15(23)24)5-6-20-8-18-12-13(20)16-7-17-14(12)22/h1-4,7-8H,5-6H2,(H,19,21)(H,23,24)(H,16,17,22).
What are the key properties of 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid?
4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid has a molecular weight of 327.30 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 135409548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).