3-methoxy-4-(7H-purin-8-yl)benzoic acid

C13H10N4O3 — CID 13284530

IUPAC3-methoxy-4-(7H-purin-8-yl)benzoic acid
SMILESCOc1cc(C(=O)O)ccc1-c1nc2ncncc2[nH]1
InChIInChI=1S/C13H10N4O3/c1-20-10-4-7(13(18)19)2-3-8(10)11-16-9-5-14-6-15-12(9)17-11/h2-6H,1H3,(H,18,19)(H,14,15,16,17)
InChIKeyVSQNFMDYIRSNSX-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.73
Rot. Bonds3

About 3-methoxy-4-(7H-purin-8-yl)benzoic acid

3-methoxy-4-(7H-purin-8-yl)benzoic acid (PubChem CID 13284530) has the molecular formula C13H10N4O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is 3-methoxy-4-(7H-purin-8-yl)benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-(7H-purin-8-yl)benzoic acid
PubChem CID13284530
Molecular FormulaC13H10N4O3
Molecular Weight270.25 g/mol
Exact Mass270.08
IUPAC Name3-methoxy-4-(7H-purin-8-yl)benzoic acid
SMILESCOc1cc(C(=O)O)ccc1-c1nc2ncncc2[nH]1
InChIInChI=1S/C13H10N4O3/c1-20-10-4-7(13(18)19)2-3-8(10)11-16-9-5-14-6-15-12(9)17-11/h2-6H,1H3,(H,18,19)(H,14,15,16,17)
InChIKeyVSQNFMDYIRSNSX-UHFFFAOYSA-N
XLogP1.73
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(7H-purin-8-yl)benzoic acid?
The IUPAC name of 3-methoxy-4-(7H-purin-8-yl)benzoic acid (CID 13284530) is 3-methoxy-4-(7H-purin-8-yl)benzoic acid.
What is the SMILES notation for 3-methoxy-4-(7H-purin-8-yl)benzoic acid?
The canonical SMILES for 3-methoxy-4-(7H-purin-8-yl)benzoic acid is COc1cc(C(=O)O)ccc1-c1nc2ncncc2[nH]1.
What is the InChIKey of 3-methoxy-4-(7H-purin-8-yl)benzoic acid?
The InChIKey is VSQNFMDYIRSNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3/c1-20-10-4-7(13(18)19)2-3-8(10)11-16-9-5-14-6-15-12(9)17-11/h2-6H,1H3,(H,18,19)(H,14,15,16,17).
What are the key properties of 3-methoxy-4-(7H-purin-8-yl)benzoic acid?
3-methoxy-4-(7H-purin-8-yl)benzoic acid has a molecular weight of 270.25 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(7H-purin-8-yl)benzoic acid is sourced from PubChem (CID 13284530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).