purine-9-carboxylic acid

C6H4N4O2 — CID 57058588

IUPACpurine-9-carboxylic acid
SMILESO=C(O)n1cnc2cncnc21
InChIInChI=1S/C6H4N4O2/c11-6(12)10-3-9-4-1-7-2-8-5(4)10/h1-3H,(H,11,12)
InChIKeyHSPSAHJIYRPTJW-UHFFFAOYSA-N
MW164.12 g/mol
LogP0.35
Rot. Bonds

About purine-9-carboxylic acid

purine-9-carboxylic acid (PubChem CID 57058588) has the molecular formula C6H4N4O2 and a molecular weight of 164.12 g/mol. Its IUPAC name is purine-9-carboxylic acid.

Molecular Properties

Compound Namepurine-9-carboxylic acid
PubChem CID57058588
Molecular FormulaC6H4N4O2
Molecular Weight164.12 g/mol
Exact Mass164.03
IUPAC Namepurine-9-carboxylic acid
SMILESO=C(O)n1cnc2cncnc21
InChIInChI=1S/C6H4N4O2/c11-6(12)10-3-9-4-1-7-2-8-5(4)10/h1-3H,(H,11,12)
InChIKeyHSPSAHJIYRPTJW-UHFFFAOYSA-N
XLogP0.35
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.12
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of purine-9-carboxylic acid?
The IUPAC name of purine-9-carboxylic acid (CID 57058588) is purine-9-carboxylic acid.
What is the SMILES notation for purine-9-carboxylic acid?
The canonical SMILES for purine-9-carboxylic acid is O=C(O)n1cnc2cncnc21.
What is the InChIKey of purine-9-carboxylic acid?
The InChIKey is HSPSAHJIYRPTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O2/c11-6(12)10-3-9-4-1-7-2-8-5(4)10/h1-3H,(H,11,12).
What are the key properties of purine-9-carboxylic acid?
purine-9-carboxylic acid has a molecular weight of 164.12 g/mol, XLogP of 0.35, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for purine-9-carboxylic acid is sourced from PubChem (CID 57058588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).