3-ethyl-8-heptyl-7H-purine-2,6-dione

C14H22N4O2 — CID 115925569

IUPAC3-ethyl-8-heptyl-7H-purine-2,6-dione
SMILESCCCCCCCc1nc2c([nH]1)c(=O)[nH]c(=O)n2CC
InChIInChI=1S/C14H22N4O2/c1-3-5-6-7-8-9-10-15-11-12(16-10)18(4-2)14(20)17-13(11)19/h3-9H2,1-2H3,(H,15,16)(H,17,19,20)
InChIKeyGYSWQBBPDNBMRX-UHFFFAOYSA-N
MW278.36 g/mol
LogP1.95
Rot. Bonds7

About 3-ethyl-8-heptyl-7H-purine-2,6-dione

3-ethyl-8-heptyl-7H-purine-2,6-dione (PubChem CID 115925569) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-ethyl-8-heptyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-8-heptyl-7H-purine-2,6-dione
PubChem CID115925569
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name3-ethyl-8-heptyl-7H-purine-2,6-dione
SMILESCCCCCCCc1nc2c([nH]1)c(=O)[nH]c(=O)n2CC
InChIInChI=1S/C14H22N4O2/c1-3-5-6-7-8-9-10-15-11-12(16-10)18(4-2)14(20)17-13(11)19/h3-9H2,1-2H3,(H,15,16)(H,17,19,20)
InChIKeyGYSWQBBPDNBMRX-UHFFFAOYSA-N
XLogP1.95
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-8-(2-methoxyethyl)-7H-purine-2,6-dione
CID 112568930
8-butyl-3-methyl-7H-purine-2,6-dione
CID 112568989
5-(2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid
CID 82465294
8-(2-cyclohexylethyl)-3-ethyl-7H-purine-2,6-dione
CID 115925626
3-ethyl-8-hydrazinyl-7H-purine-2,6-dione
CID 82465284
3-ethyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione
CID 112568925
3-ethyl-8-(2-methylbutan-2-yl)-7H-purine-2,6-dione
CID 112568931
3-ethyl-8-(2-hydroxypropan-2-yl)-7H-purine-2,6-dione
CID 112568946
4-[3-(2-methoxyethyl)-2,6-dioxo-7H-purin-8-yl]butanoic acid
CID 82465406
8-(cyclohexylmethyl)-3-propyl-7H-purine-2,6-dione
CID 115925466
3-ethyl-8-(4-ethylphenyl)-7H-purine-2,6-dione
CID 115600488
8-heptyl-1,3-dimethyl-7H-purine-2,6-dithione
CID 57350118

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-heptyl-7H-purine-2,6-dione?
The IUPAC name of 3-ethyl-8-heptyl-7H-purine-2,6-dione (CID 115925569) is 3-ethyl-8-heptyl-7H-purine-2,6-dione.
What is the SMILES notation for 3-ethyl-8-heptyl-7H-purine-2,6-dione?
The canonical SMILES for 3-ethyl-8-heptyl-7H-purine-2,6-dione is CCCCCCCc1nc2c([nH]1)c(=O)[nH]c(=O)n2CC.
What is the InChIKey of 3-ethyl-8-heptyl-7H-purine-2,6-dione?
The InChIKey is GYSWQBBPDNBMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-3-5-6-7-8-9-10-15-11-12(16-10)18(4-2)14(20)17-13(11)19/h3-9H2,1-2H3,(H,15,16)(H,17,19,20).
What are the key properties of 3-ethyl-8-heptyl-7H-purine-2,6-dione?
3-ethyl-8-heptyl-7H-purine-2,6-dione has a molecular weight of 278.36 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-heptyl-7H-purine-2,6-dione is sourced from PubChem (CID 115925569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).