2-amino-9-hexyl-8-methyl-1H-purin-6-one

C12H19N5O — CID 135415609

IUPAC2-amino-9-hexyl-8-methyl-1H-purin-6-one
SMILESCCCCCCn1c(C)nc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C12H19N5O/c1-3-4-5-6-7-17-8(2)14-9-10(17)15-12(13)16-11(9)18/h3-7H2,1-2H3,(H3,13,15,16,18)
InChIKeyFXVZQUOQMUVHOH-UHFFFAOYSA-N
MW249.32 g/mol
LogP1.59
Rot. Bonds5

About 2-amino-9-hexyl-8-methyl-1H-purin-6-one

2-amino-9-hexyl-8-methyl-1H-purin-6-one (PubChem CID 135415609) has the molecular formula C12H19N5O and a molecular weight of 249.32 g/mol. Its IUPAC name is 2-amino-9-hexyl-8-methyl-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-hexyl-8-methyl-1H-purin-6-one
PubChem CID135415609
Molecular FormulaC12H19N5O
Molecular Weight249.32 g/mol
Exact Mass249.16
IUPAC Name2-amino-9-hexyl-8-methyl-1H-purin-6-one
SMILESCCCCCCn1c(C)nc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C12H19N5O/c1-3-4-5-6-7-17-8(2)14-9-10(17)15-12(13)16-11(9)18/h3-7H2,1-2H3,(H3,13,15,16,18)
InChIKeyFXVZQUOQMUVHOH-UHFFFAOYSA-N
XLogP1.59
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)propanoic acid
CID 137158185
2-amino-9-octyl-1H-purin-6-one
CID 135415590
2-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid
CID 135480738
2-amino-8-bromo-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415602
2-amino-8-ethyl-4,7-dioxo-3H-pteridine-6-carboxylic acid
CID 135436104
2-amino-9-tricosa-10,12-diynyl-1H-purin-6-one
CID 136682583
2-amino-9-tetradecan-7-yl-1H-purin-6-one
CID 137034322
2-amino-8-ethynyl-9-[(3,4,5-tridodecoxyphenyl)methyl]-1H-purin-6-one
CID 137246621
3-decyl-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 110429823
2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-propylacetamide
CID 166788995
2-amino-4-ethyl-5-hexyl-1H-pyrimidin-6-one
CID 136955171
8-amino-3-butyl-1-methyl-7H-purine-2,6-dione
CID 82464669

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-hexyl-8-methyl-1H-purin-6-one?
The IUPAC name of 2-amino-9-hexyl-8-methyl-1H-purin-6-one (CID 135415609) is 2-amino-9-hexyl-8-methyl-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-hexyl-8-methyl-1H-purin-6-one?
The canonical SMILES for 2-amino-9-hexyl-8-methyl-1H-purin-6-one is CCCCCCn1c(C)nc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-hexyl-8-methyl-1H-purin-6-one?
The InChIKey is FXVZQUOQMUVHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O/c1-3-4-5-6-7-17-8(2)14-9-10(17)15-12(13)16-11(9)18/h3-7H2,1-2H3,(H3,13,15,16,18).
What are the key properties of 2-amino-9-hexyl-8-methyl-1H-purin-6-one?
2-amino-9-hexyl-8-methyl-1H-purin-6-one has a molecular weight of 249.32 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-hexyl-8-methyl-1H-purin-6-one is sourced from PubChem (CID 135415609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).