8-fluoro-9-methyl-1H-purin-6-one

C6H5FN4O — CID 166765010

IUPAC8-fluoro-9-methyl-1H-purin-6-one
SMILESCn1c(F)nc2c(=O)[nH]cnc21
InChIInChI=1S/C6H5FN4O/c1-11-4-3(10-6(11)7)5(12)9-2-8-4/h2H,1H3,(H,8,9,12)
InChIKeyNZNRFJVUIAQWIT-UHFFFAOYSA-N
MW168.13 g/mol
LogP-0.20
Rot. Bonds

About 8-fluoro-9-methyl-1H-purin-6-one

8-fluoro-9-methyl-1H-purin-6-one (PubChem CID 166765010) has the molecular formula C6H5FN4O and a molecular weight of 168.13 g/mol. Its IUPAC name is 8-fluoro-9-methyl-1H-purin-6-one.

Molecular Properties

Compound Name8-fluoro-9-methyl-1H-purin-6-one
PubChem CID166765010
Molecular FormulaC6H5FN4O
Molecular Weight168.13 g/mol
Exact Mass168.04
IUPAC Name8-fluoro-9-methyl-1H-purin-6-one
SMILESCn1c(F)nc2c(=O)[nH]cnc21
InChIInChI=1S/C6H5FN4O/c1-11-4-3(10-6(11)7)5(12)9-2-8-4/h2H,1H3,(H,8,9,12)
InChIKeyNZNRFJVUIAQWIT-UHFFFAOYSA-N
XLogP-0.20
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.13
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-9-methyl-1H-purin-6-one?
The IUPAC name of 8-fluoro-9-methyl-1H-purin-6-one (CID 166765010) is 8-fluoro-9-methyl-1H-purin-6-one.
What is the SMILES notation for 8-fluoro-9-methyl-1H-purin-6-one?
The canonical SMILES for 8-fluoro-9-methyl-1H-purin-6-one is Cn1c(F)nc2c(=O)[nH]cnc21.
What is the InChIKey of 8-fluoro-9-methyl-1H-purin-6-one?
The InChIKey is NZNRFJVUIAQWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5FN4O/c1-11-4-3(10-6(11)7)5(12)9-2-8-4/h2H,1H3,(H,8,9,12).
What are the key properties of 8-fluoro-9-methyl-1H-purin-6-one?
8-fluoro-9-methyl-1H-purin-6-one has a molecular weight of 168.13 g/mol, XLogP of -0.20, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-9-methyl-1H-purin-6-one is sourced from PubChem (CID 166765010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).