4-(7H-purin-8-yl)-1H-imidazole-5-carboxylic acid

C9H6N6O2 — CID 114401826

IUPAC4-(7H-purin-8-yl)-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1[nH]cnc1-c1nc2ncncc2[nH]1
InChIInChI=1S/C9H6N6O2/c16-9(17)6-5(11-3-12-6)8-14-4-1-10-2-13-7(4)15-8/h1-3H,(H,11,12)(H,16,17)(H,10,13,14,15)
InChIKeyKTULACRVYCTHHB-UHFFFAOYSA-N
MW230.19 g/mol
LogP0.44
Rot. Bonds2

About 4-(7H-purin-8-yl)-1H-imidazole-5-carboxylic acid

4-(7H-purin-8-yl)-1H-imidazole-5-carboxylic acid (PubChem CID 114401826) has the molecular formula C9H6N6O2 and a molecular weight of 230.19 g/mol. Its IUPAC name is 4-(7H-purin-8-yl)-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(7H-purin-8-yl)-1H-imidazole-5-carboxylic acid
PubChem CID114401826
Molecular FormulaC9H6N6O2
Molecular Weight230.19 g/mol
Exact Mass230.06
IUPAC Name4-(7H-purin-8-yl)-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1[nH]cnc1-c1nc2ncncc2[nH]1
InChIInChI=1S/C9H6N6O2/c16-9(17)6-5(11-3-12-6)8-14-4-1-10-2-13-7(4)15-8/h1-3H,(H,11,12)(H,16,17)(H,10,13,14,15)
InChIKeyKTULACRVYCTHHB-UHFFFAOYSA-N
XLogP0.44
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(7H-purin-8-yl)-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-(7H-purin-8-yl)-1H-imidazole-5-carboxylic acid (CID 114401826) is 4-(7H-purin-8-yl)-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-(7H-purin-8-yl)-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-(7H-purin-8-yl)-1H-imidazole-5-carboxylic acid is O=C(O)c1[nH]cnc1-c1nc2ncncc2[nH]1.
What is the InChIKey of 4-(7H-purin-8-yl)-1H-imidazole-5-carboxylic acid?
The InChIKey is KTULACRVYCTHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N6O2/c16-9(17)6-5(11-3-12-6)8-14-4-1-10-2-13-7(4)15-8/h1-3H,(H,11,12)(H,16,17)(H,10,13,14,15).
What are the key properties of 4-(7H-purin-8-yl)-1H-imidazole-5-carboxylic acid?
4-(7H-purin-8-yl)-1H-imidazole-5-carboxylic acid has a molecular weight of 230.19 g/mol, XLogP of 0.44, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7H-purin-8-yl)-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 114401826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).