1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione

C14H21BrN4O2 — CID 23313665

IUPAC1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCCCCCBr)c(=O)n2C
InChIInChI=1S/C14H21BrN4O2/c1-17-10-16-12-11(17)13(20)19(14(21)18(12)2)9-7-5-3-4-6-8-15/h10H,3-9H2,1-2H3
InChIKeyWTSBEXZNHFHRFY-UHFFFAOYSA-N
MW357.25 g/mol
LogP1.78
Rot. Bonds7

About 1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione

1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione (PubChem CID 23313665) has the molecular formula C14H21BrN4O2 and a molecular weight of 357.25 g/mol. Its IUPAC name is 1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
PubChem CID23313665
Molecular FormulaC14H21BrN4O2
Molecular Weight357.25 g/mol
Exact Mass356.08
IUPAC Name1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCCCCCBr)c(=O)n2C
InChIInChI=1S/C14H21BrN4O2/c1-17-10-16-12-11(17)13(20)19(14(21)18(12)2)9-7-5-3-4-6-8-15/h10H,3-9H2,1-2H3
InChIKeyWTSBEXZNHFHRFY-UHFFFAOYSA-N
XLogP1.78
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
3,7-dimethyl-1-non-6-enylpurine-2,6-dione
CID 54050333
1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione
CID 54029340
3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione
CID 18004844
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
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
1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604418
3-bromopropyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
CID 168957622
(Z)-but-2-enedioic acid;1-hexyl-3,7-dimethylpurine-2,6-dione
CID 175477848

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione (CID 23313665) is 1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione is Cn1cnc2c1c(=O)n(CCCCCCCBr)c(=O)n2C.
What is the InChIKey of 1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione?
The InChIKey is WTSBEXZNHFHRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O2/c1-17-10-16-12-11(17)13(20)19(14(21)18(12)2)9-7-5-3-4-6-8-15/h10H,3-9H2,1-2H3.
What are the key properties of 1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione?
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione has a molecular weight of 357.25 g/mol, XLogP of 1.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 23313665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).