2-amino-8-fluoro-9-methyl-7,8-dihydro-1H-purin-6-one

C6H8FN5O — CID 142363926

IUPAC2-amino-8-fluoro-9-methyl-7,8-dihydro-1H-purin-6-one
SMILESCN1c2nc(N)[nH]c(=O)c2NC1F
InChIInChI=1S/C6H8FN5O/c1-12-3-2(9-5(12)7)4(13)11-6(8)10-3/h5,9H,1H3,(H3,8,10,11,13)
InChIKeyQGHHEJKKPWBQFR-UHFFFAOYSA-N
MW185.16 g/mol
LogP-0.53
Rot. Bonds

About 2-amino-8-fluoro-9-methyl-7,8-dihydro-1H-purin-6-one

2-amino-8-fluoro-9-methyl-7,8-dihydro-1H-purin-6-one (PubChem CID 142363926) has the molecular formula C6H8FN5O and a molecular weight of 185.16 g/mol. Its IUPAC name is 2-amino-8-fluoro-9-methyl-7,8-dihydro-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-8-fluoro-9-methyl-7,8-dihydro-1H-purin-6-one
PubChem CID142363926
Molecular FormulaC6H8FN5O
Molecular Weight185.16 g/mol
Exact Mass185.07
IUPAC Name2-amino-8-fluoro-9-methyl-7,8-dihydro-1H-purin-6-one
SMILESCN1c2nc(N)[nH]c(=O)c2NC1F
InChIInChI=1S/C6H8FN5O/c1-12-3-2(9-5(12)7)4(13)11-6(8)10-3/h5,9H,1H3,(H3,8,10,11,13)
InChIKeyQGHHEJKKPWBQFR-UHFFFAOYSA-N
XLogP-0.53
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.16
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-fluoro-9-methyl-7,8-dihydro-1H-purin-6-one?
The IUPAC name of 2-amino-8-fluoro-9-methyl-7,8-dihydro-1H-purin-6-one (CID 142363926) is 2-amino-8-fluoro-9-methyl-7,8-dihydro-1H-purin-6-one.
What is the SMILES notation for 2-amino-8-fluoro-9-methyl-7,8-dihydro-1H-purin-6-one?
The canonical SMILES for 2-amino-8-fluoro-9-methyl-7,8-dihydro-1H-purin-6-one is CN1c2nc(N)[nH]c(=O)c2NC1F.
What is the InChIKey of 2-amino-8-fluoro-9-methyl-7,8-dihydro-1H-purin-6-one?
The InChIKey is QGHHEJKKPWBQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FN5O/c1-12-3-2(9-5(12)7)4(13)11-6(8)10-3/h5,9H,1H3,(H3,8,10,11,13).
What are the key properties of 2-amino-8-fluoro-9-methyl-7,8-dihydro-1H-purin-6-one?
2-amino-8-fluoro-9-methyl-7,8-dihydro-1H-purin-6-one has a molecular weight of 185.16 g/mol, XLogP of -0.53, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-fluoro-9-methyl-7,8-dihydro-1H-purin-6-one is sourced from PubChem (CID 142363926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).