3-methyl-8-pentylsulfanyl-7-(2-phenylethyl)purine-2,6-dione

C19H24N4O2S — CID 3117097

IUPAC3-methyl-8-pentylsulfanyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1
InChIInChI=1S/C19H24N4O2S/c1-3-4-8-13-26-19-20-16-15(17(24)21-18(25)22(16)2)23(19)12-11-14-9-6-5-7-10-14/h5-7,9-10H,3-4,8,11-13H2,1-2H3,(H,21,24,25)
InChIKeyYKANBYPDWPUUJZ-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.95
Rot. Bonds8

About 3-methyl-8-pentylsulfanyl-7-(2-phenylethyl)purine-2,6-dione

3-methyl-8-pentylsulfanyl-7-(2-phenylethyl)purine-2,6-dione (PubChem CID 3117097) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is 3-methyl-8-pentylsulfanyl-7-(2-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-pentylsulfanyl-7-(2-phenylethyl)purine-2,6-dione
PubChem CID3117097
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name3-methyl-8-pentylsulfanyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1
InChIInChI=1S/C19H24N4O2S/c1-3-4-8-13-26-19-20-16-15(17(24)21-18(25)22(16)2)23(19)12-11-14-9-6-5-7-10-14/h5-7,9-10H,3-4,8,11-13H2,1-2H3,(H,21,24,25)
InChIKeyYKANBYPDWPUUJZ-UHFFFAOYSA-N
XLogP2.95
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Bamifylline
CID 16229
Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
8-Phenyltheophylline
CID 1922
HC-030031
CID 1150897
1H-Purine-2,6-dione, 7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, hydrochloride (1:1)
CID 68549
8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 73001
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
1,3-Diethyl-8-phenylxanthine
CID 1328
B-Raf IN 14
CID 985658
8-Bromo-3-methyl-7-(1-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3093800

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-pentylsulfanyl-7-(2-phenylethyl)purine-2,6-dione?
The IUPAC name of 3-methyl-8-pentylsulfanyl-7-(2-phenylethyl)purine-2,6-dione (CID 3117097) is 3-methyl-8-pentylsulfanyl-7-(2-phenylethyl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-8-pentylsulfanyl-7-(2-phenylethyl)purine-2,6-dione?
The canonical SMILES for 3-methyl-8-pentylsulfanyl-7-(2-phenylethyl)purine-2,6-dione is CCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1.
What is the InChIKey of 3-methyl-8-pentylsulfanyl-7-(2-phenylethyl)purine-2,6-dione?
The InChIKey is YKANBYPDWPUUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-3-4-8-13-26-19-20-16-15(17(24)21-18(25)22(16)2)23(19)12-11-14-9-6-5-7-10-14/h5-7,9-10H,3-4,8,11-13H2,1-2H3,(H,21,24,25).
What are the key properties of 3-methyl-8-pentylsulfanyl-7-(2-phenylethyl)purine-2,6-dione?
3-methyl-8-pentylsulfanyl-7-(2-phenylethyl)purine-2,6-dione has a molecular weight of 372.49 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-pentylsulfanyl-7-(2-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 3117097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).