8-ethylsulfanyl-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione

C13H22N4O2S — CID 78302970

IUPAC8-ethylsulfanyl-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
SMILESCCCCCN1C(SCC)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C13H22N4O2S/c1-4-6-7-8-17-9-10(14-13(17)20-5-2)16(3)12(19)15-11(9)18/h9-10H,4-8H2,1-3H3,(H,15,18,19)
InChIKeyACMLVDPVMAZJAG-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.48
Rot. Bonds5

About 8-ethylsulfanyl-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione

8-ethylsulfanyl-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione (PubChem CID 78302970) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 8-ethylsulfanyl-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-ethylsulfanyl-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
PubChem CID78302970
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name8-ethylsulfanyl-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
SMILESCCCCCN1C(SCC)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C13H22N4O2S/c1-4-6-7-8-17-9-10(14-13(17)20-5-2)16(3)12(19)15-11(9)18/h9-10H,4-8H2,1-3H3,(H,15,18,19)
InChIKeyACMLVDPVMAZJAG-UHFFFAOYSA-N
XLogP1.48
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-7-pentyl-8-propylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78302971
8-butylsulfanyl-7-decyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303715
8-butylsulfanyl-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78334732
8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78304619
3-methyl-7-nonyl-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303578
3-methyl-8-(2-methylprop-2-enylsulfanyl)-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78304342
7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303689
8-(2-methoxyethylsulfanyl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78304348
3-methyl-8-(3-methylbutylsulfanyl)-7-nonyl-4,5-dihydropurine-2,6-dione
CID 78303462
7-dodecyl-8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78378624
7-(2-methoxyethyl)-3-methyl-8-octylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78303853
8-(dimethylamino)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78303009

Frequently Asked Questions

What is the IUPAC name of 8-ethylsulfanyl-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-ethylsulfanyl-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione (CID 78302970) is 8-ethylsulfanyl-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-ethylsulfanyl-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-ethylsulfanyl-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione is CCCCCN1C(SCC)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-ethylsulfanyl-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione?
The InChIKey is ACMLVDPVMAZJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-4-6-7-8-17-9-10(14-13(17)20-5-2)16(3)12(19)15-11(9)18/h9-10H,4-8H2,1-3H3,(H,15,18,19).
What are the key properties of 8-ethylsulfanyl-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione?
8-ethylsulfanyl-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione has a molecular weight of 298.41 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethylsulfanyl-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78302970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).