9-methylpurine-8-carboxylic acid

C7H6N4O2 — CID 89474933

IUPAC9-methylpurine-8-carboxylic acid
SMILESCn1c(C(=O)O)nc2cncnc21
InChIInChI=1S/C7H6N4O2/c1-11-5-4(2-8-3-9-5)10-6(11)7(12)13/h2-3H,1H3,(H,12,13)
InChIKeyVHJIIZISDQLNKE-UHFFFAOYSA-N
MW178.15 g/mol
LogP0.06
Rot. Bonds1

About 9-methylpurine-8-carboxylic acid

9-methylpurine-8-carboxylic acid (PubChem CID 89474933) has the molecular formula C7H6N4O2 and a molecular weight of 178.15 g/mol. Its IUPAC name is 9-methylpurine-8-carboxylic acid.

Molecular Properties

Compound Name9-methylpurine-8-carboxylic acid
PubChem CID89474933
Molecular FormulaC7H6N4O2
Molecular Weight178.15 g/mol
Exact Mass178.05
IUPAC Name9-methylpurine-8-carboxylic acid
SMILESCn1c(C(=O)O)nc2cncnc21
InChIInChI=1S/C7H6N4O2/c1-11-5-4(2-8-3-9-5)10-6(11)7(12)13/h2-3H,1H3,(H,12,13)
InChIKeyVHJIIZISDQLNKE-UHFFFAOYSA-N
XLogP0.06
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7H-Purine, 7-methyl-
CID 140372
9-Methylpurine
CID 140687
2-(6-amino-9H-purin-9-yl)propanoic acid
CID 14216893
2-(9H-purin-9-yl)acetic acid
CID 236400
Ethyl imidazo(1,5-a)pyrazine-3-carboxylate
CID 297988
(6-Amino-9H-purin-9-yl)acetic acid
CID 11651306
2-amino-2-(6-aminopurin-9-yl)acetic Acid
CID 4100059
2,7,8-Trimethyl-7H-purine
CID 10844724
2-chloro-9H-purine-8-carboxylic acid
CID 24904020
{Acetyl-[2-(6-amino-purin-9-yl)-ethyl]-amino}-acetic acid
CID 44335255
[3-(6-Amino-purin-9-yl)-propylamino]-acetic acid
CID 44335305
[2-(6-Amino-purin-9-yl)-ethylamino]-acetic acid
CID 44335306

Frequently Asked Questions

What is the IUPAC name of 9-methylpurine-8-carboxylic acid?
The IUPAC name of 9-methylpurine-8-carboxylic acid (CID 89474933) is 9-methylpurine-8-carboxylic acid.
What is the SMILES notation for 9-methylpurine-8-carboxylic acid?
The canonical SMILES for 9-methylpurine-8-carboxylic acid is Cn1c(C(=O)O)nc2cncnc21.
What is the InChIKey of 9-methylpurine-8-carboxylic acid?
The InChIKey is VHJIIZISDQLNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O2/c1-11-5-4(2-8-3-9-5)10-6(11)7(12)13/h2-3H,1H3,(H,12,13).
What are the key properties of 9-methylpurine-8-carboxylic acid?
9-methylpurine-8-carboxylic acid has a molecular weight of 178.15 g/mol, XLogP of 0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methylpurine-8-carboxylic acid is sourced from PubChem (CID 89474933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).