6-chloro-7H-purine-8-carboxylic acid

C6H3ClN4O2 — CID 24903935

IUPAC6-chloro-7H-purine-8-carboxylic acid
SMILESO=C(O)c1nc2ncnc(Cl)c2[nH]1
InChIInChI=1S/C6H3ClN4O2/c7-3-2-4(9-1-8-3)11-5(10-2)6(12)13/h1H,(H,12,13)(H,8,9,10,11)
InChIKeyDNCAWBLRBIPPFI-UHFFFAOYSA-N
MW198.57 g/mol
LogP0.70
Rot. Bonds1

About 6-chloro-7H-purine-8-carboxylic acid

6-chloro-7H-purine-8-carboxylic acid (PubChem CID 24903935) has the molecular formula C6H3ClN4O2 and a molecular weight of 198.57 g/mol. Its IUPAC name is 6-chloro-7H-purine-8-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7H-purine-8-carboxylic acid
PubChem CID24903935
Molecular FormulaC6H3ClN4O2
Molecular Weight198.57 g/mol
Exact Mass197.99
IUPAC Name6-chloro-7H-purine-8-carboxylic acid
SMILESO=C(O)c1nc2ncnc(Cl)c2[nH]1
InChIInChI=1S/C6H3ClN4O2/c7-3-2-4(9-1-8-3)11-5(10-2)6(12)13/h1H,(H,12,13)(H,8,9,10,11)
InChIKeyDNCAWBLRBIPPFI-UHFFFAOYSA-N
XLogP0.70
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.57
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7H-purine-8-carboxylic acid?
The IUPAC name of 6-chloro-7H-purine-8-carboxylic acid (CID 24903935) is 6-chloro-7H-purine-8-carboxylic acid.
What is the SMILES notation for 6-chloro-7H-purine-8-carboxylic acid?
The canonical SMILES for 6-chloro-7H-purine-8-carboxylic acid is O=C(O)c1nc2ncnc(Cl)c2[nH]1.
What is the InChIKey of 6-chloro-7H-purine-8-carboxylic acid?
The InChIKey is DNCAWBLRBIPPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClN4O2/c7-3-2-4(9-1-8-3)11-5(10-2)6(12)13/h1H,(H,12,13)(H,8,9,10,11).
What are the key properties of 6-chloro-7H-purine-8-carboxylic acid?
6-chloro-7H-purine-8-carboxylic acid has a molecular weight of 198.57 g/mol, XLogP of 0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7H-purine-8-carboxylic acid is sourced from PubChem (CID 24903935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).