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

C6H3ClN4O2 — CID 24904020

IUPAC2-chloro-7H-purine-8-carboxylic acid
SMILESO=C(O)c1nc2nc(Cl)ncc2[nH]1
InChIInChI=1S/C6H3ClN4O2/c7-6-8-1-2-3(11-6)10-4(9-2)5(12)13/h1H,(H,12,13)(H,8,9,10,11)
InChIKeyURNYXEPNLKJELC-UHFFFAOYSA-N
MW198.57 g/mol
LogP0.70
Rot. Bonds1

About 2-chloro-7H-purine-8-carboxylic acid

2-chloro-7H-purine-8-carboxylic acid (PubChem CID 24904020) has the molecular formula C6H3ClN4O2 and a molecular weight of 198.57 g/mol. Its IUPAC name is 2-chloro-7H-purine-8-carboxylic acid.

Molecular Properties

Compound Name2-chloro-7H-purine-8-carboxylic acid
PubChem CID24904020
Molecular FormulaC6H3ClN4O2
Molecular Weight198.57 g/mol
Exact Mass197.99
IUPAC Name2-chloro-7H-purine-8-carboxylic acid
SMILESO=C(O)c1nc2nc(Cl)ncc2[nH]1
InChIInChI=1S/C6H3ClN4O2/c7-6-8-1-2-3(11-6)10-4(9-2)5(12)13/h1H,(H,12,13)(H,8,9,10,11)
InChIKeyURNYXEPNLKJELC-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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Related Compounds

2-chloro-7H-purine
CID 519314
2-(9H-purin-9-yl)acetic acid
CID 236400
2,8-dichloro-7H-purine
CID 248640
(9H-Purin-6-ylamino)-acetic acid
CID 1241285
N-(2-amino-9H-purin-6-yl)glycine
CID 71826867
2-[methyl(7H-purin-6-yl)amino]acetic acid
CID 24704702
6-chloro-9H-purine-8-carboxylic acid
CID 24903935
8-Chloro-9h-purine
CID 231427
7h-Purin-8-ylmethanol
CID 241177
7H-Purine-8-carboxylic acid
CID 23422044
7H-purine-8-carbaldehyde
CID 548806
Aminochloropurine
CID 53949476

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7H-purine-8-carboxylic acid?
The IUPAC name of 2-chloro-7H-purine-8-carboxylic acid (CID 24904020) is 2-chloro-7H-purine-8-carboxylic acid.
What is the SMILES notation for 2-chloro-7H-purine-8-carboxylic acid?
The canonical SMILES for 2-chloro-7H-purine-8-carboxylic acid is O=C(O)c1nc2nc(Cl)ncc2[nH]1.
What is the InChIKey of 2-chloro-7H-purine-8-carboxylic acid?
The InChIKey is URNYXEPNLKJELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClN4O2/c7-6-8-1-2-3(11-6)10-4(9-2)5(12)13/h1H,(H,12,13)(H,8,9,10,11).
What are the key properties of 2-chloro-7H-purine-8-carboxylic acid?
2-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 2-chloro-7H-purine-8-carboxylic acid is sourced from PubChem (CID 24904020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).