7-methyl-9H-purin-8-one

C6H6N4O — CID 23422302

IUPAC7-methyl-9H-purin-8-one
SMILESCn1c(=O)[nH]c2ncncc21
InChIInChI=1S/C6H6N4O/c1-10-4-2-7-3-8-5(4)9-6(10)11/h2-3H,1H3,(H,7,8,9,11)
InChIKeyFNUYKMPOJSEMNW-UHFFFAOYSA-N
MW150.14 g/mol
LogP-0.34
Rot. Bonds

About 7-methyl-9H-purin-8-one

7-methyl-9H-purin-8-one (PubChem CID 23422302) has the molecular formula C6H6N4O and a molecular weight of 150.14 g/mol. Its IUPAC name is 7-methyl-9H-purin-8-one.

Molecular Properties

Compound Name7-methyl-9H-purin-8-one
PubChem CID23422302
Molecular FormulaC6H6N4O
Molecular Weight150.14 g/mol
Exact Mass150.05
IUPAC Name7-methyl-9H-purin-8-one
SMILESCn1c(=O)[nH]c2ncncc21
InChIInChI=1S/C6H6N4O/c1-10-4-2-7-3-8-5(4)9-6(10)11/h2-3H,1H3,(H,7,8,9,11)
InChIKeyFNUYKMPOJSEMNW-UHFFFAOYSA-N
XLogP-0.34
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.14
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-9H-purin-8-one?
The IUPAC name of 7-methyl-9H-purin-8-one (CID 23422302) is 7-methyl-9H-purin-8-one.
What is the SMILES notation for 7-methyl-9H-purin-8-one?
The canonical SMILES for 7-methyl-9H-purin-8-one is Cn1c(=O)[nH]c2ncncc21.
What is the InChIKey of 7-methyl-9H-purin-8-one?
The InChIKey is FNUYKMPOJSEMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O/c1-10-4-2-7-3-8-5(4)9-6(10)11/h2-3H,1H3,(H,7,8,9,11).
What are the key properties of 7-methyl-9H-purin-8-one?
7-methyl-9H-purin-8-one has a molecular weight of 150.14 g/mol, XLogP of -0.34, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-9H-purin-8-one is sourced from PubChem (CID 23422302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).