3,7-dimethyl-1-non-6-enylpurine-2,6-dione

C16H24N4O2 — CID 54050333

IUPAC3,7-dimethyl-1-non-6-enylpurine-2,6-dione
SMILESCCC=CCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C16H24N4O2/c1-4-5-6-7-8-9-10-11-20-15(21)13-14(17-12-18(13)2)19(3)16(20)22/h5-6,12H,4,7-11H2,1-3H3
InChIKeyLSLDJLFVIWMJJL-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.96
Rot. Bonds7

About 3,7-dimethyl-1-non-6-enylpurine-2,6-dione

3,7-dimethyl-1-non-6-enylpurine-2,6-dione (PubChem CID 54050333) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 3,7-dimethyl-1-non-6-enylpurine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-non-6-enylpurine-2,6-dione
PubChem CID54050333
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name3,7-dimethyl-1-non-6-enylpurine-2,6-dione
SMILESCCC=CCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C16H24N4O2/c1-4-5-6-7-8-9-10-11-20-15(21)13-14(17-12-18(13)2)19(3)16(20)22/h5-6,12H,4,7-11H2,1-3H3
InChIKeyLSLDJLFVIWMJJL-UHFFFAOYSA-N
XLogP1.96
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
(Z)-but-2-enedioic acid;1-hexyl-3,7-dimethylpurine-2,6-dione
CID 175477848
3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione
CID 18004844
3-methyl-1-[(Z)-non-6-enyl]-7H-purine-2,6-dione
CID 67585182
1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione
CID 54029340
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
3,7-dimethyl-1-(5-methylheptyl)purine-2,6-dione
CID 130281460
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
1,3-bis(5-chloropentyl)-7-methylpurine-2,6-dione
CID 14416834
3,7-dimethyl-1-[9-(oxiran-2-yl)nonyl]purine-2,6-dione
CID 15885496
3,7-dimethyl-1-[16-(oxiran-2-yl)hexadecyl]purine-2,6-dione
CID 19098209

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-non-6-enylpurine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-non-6-enylpurine-2,6-dione (CID 54050333) is 3,7-dimethyl-1-non-6-enylpurine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-non-6-enylpurine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-non-6-enylpurine-2,6-dione is CCC=CCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of 3,7-dimethyl-1-non-6-enylpurine-2,6-dione?
The InChIKey is LSLDJLFVIWMJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-4-5-6-7-8-9-10-11-20-15(21)13-14(17-12-18(13)2)19(3)16(20)22/h5-6,12H,4,7-11H2,1-3H3.
What are the key properties of 3,7-dimethyl-1-non-6-enylpurine-2,6-dione?
3,7-dimethyl-1-non-6-enylpurine-2,6-dione has a molecular weight of 304.39 g/mol, XLogP of 1.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-non-6-enylpurine-2,6-dione is sourced from PubChem (CID 54050333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).