4-[3-(2-amino-6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid

C15H14N6O4 — CID 135515441

IUPAC4-[3-(2-amino-6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid
SMILESNc1nc2c(ncn2CCC(=O)Nc2ccc(C(=O)O)cc2)c(=O)[nH]1
InChIInChI=1S/C15H14N6O4/c16-15-19-12-11(13(23)20-15)17-7-21(12)6-5-10(22)18-9-3-1-8(2-4-9)14(24)25/h1-4,7H,5-6H2,(H,18,22)(H,24,25)(H3,16,19,20,23)
InChIKeyAKUDYIOEMKDMHQ-UHFFFAOYSA-N
MW342.32 g/mol
LogP0.43
Rot. Bonds5

About 4-[3-(2-amino-6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid

4-[3-(2-amino-6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid (PubChem CID 135515441) has the molecular formula C15H14N6O4 and a molecular weight of 342.32 g/mol. Its IUPAC name is 4-[3-(2-amino-6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[3-(2-amino-6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid
PubChem CID135515441
Molecular FormulaC15H14N6O4
Molecular Weight342.32 g/mol
Exact Mass342.11
IUPAC Name4-[3-(2-amino-6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid
SMILESNc1nc2c(ncn2CCC(=O)Nc2ccc(C(=O)O)cc2)c(=O)[nH]1
InChIInChI=1S/C15H14N6O4/c16-15-19-12-11(13(23)20-15)17-7-21(12)6-5-10(22)18-9-3-1-8(2-4-9)14(24)25/h1-4,7H,5-6H2,(H,18,22)(H,24,25)(H3,16,19,20,23)
InChIKeyAKUDYIOEMKDMHQ-UHFFFAOYSA-N
XLogP0.43
TPSA155.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(2-amino-6-chloropurin-9-yl)propanoylamino]benzoic acid
CID 22987935
N-[4-(1-adamantyl)phenyl]-3-(2-amino-6-oxo-1H-purin-9-yl)propanamide
CID 176780617
acetic acid;ethyl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate
CID 136500306
3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2,3-dihydroxypropyl)propanamide
CID 135422925
2-amino-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415593
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020
3-(2-amino-6-oxo-1H-purin-9-yl)-N-(1-benzylpiperidin-4-yl)propanamide
CID 135528846
3-(2-amino-6-oxo-1H-purin-9-yl)-N-(2-oxothiolan-3-yl)propanamide
CID 135418394
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one
CID 175411910
2-amino-9-octyl-1H-purin-6-one
CID 135415590
4-(2-amino-6-oxo-1H-purin-9-yl)but-2-ynyl benzoate
CID 135524551

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-amino-6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid?
The IUPAC name of 4-[3-(2-amino-6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid (CID 135515441) is 4-[3-(2-amino-6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 4-[3-(2-amino-6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid?
The canonical SMILES for 4-[3-(2-amino-6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid is Nc1nc2c(ncn2CCC(=O)Nc2ccc(C(=O)O)cc2)c(=O)[nH]1.
What is the InChIKey of 4-[3-(2-amino-6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid?
The InChIKey is AKUDYIOEMKDMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O4/c16-15-19-12-11(13(23)20-15)17-7-21(12)6-5-10(22)18-9-3-1-8(2-4-9)14(24)25/h1-4,7H,5-6H2,(H,18,22)(H,24,25)(H3,16,19,20,23).
What are the key properties of 4-[3-(2-amino-6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid?
4-[3-(2-amino-6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid has a molecular weight of 342.32 g/mol, XLogP of 0.43, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-amino-6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 135515441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).