7-hexyl-3-methyl-8-phenacylsulfanylpurine-2,6-dione

C20H24N4O3S — CID 3120050

IUPAC7-hexyl-3-methyl-8-phenacylsulfanylpurine-2,6-dione
SMILESCCCCCCn1c(SCC(=O)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C20H24N4O3S/c1-3-4-5-9-12-24-16-17(23(2)19(27)22-18(16)26)21-20(24)28-13-15(25)14-10-7-6-8-11-14/h6-8,10-11H,3-5,9,12-13H2,1-2H3,(H,22,26,27)
InChIKeyWROUQCDTXNJIRD-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.98
Rot. Bonds9

About 7-hexyl-3-methyl-8-phenacylsulfanylpurine-2,6-dione

7-hexyl-3-methyl-8-phenacylsulfanylpurine-2,6-dione (PubChem CID 3120050) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 7-hexyl-3-methyl-8-phenacylsulfanylpurine-2,6-dione.

Molecular Properties

Compound Name7-hexyl-3-methyl-8-phenacylsulfanylpurine-2,6-dione
PubChem CID3120050
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name7-hexyl-3-methyl-8-phenacylsulfanylpurine-2,6-dione
SMILESCCCCCCn1c(SCC(=O)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C20H24N4O3S/c1-3-4-5-9-12-24-16-17(23(2)19(27)22-18(16)26)21-20(24)28-13-15(25)14-10-7-6-8-11-14/h6-8,10-11H,3-5,9,12-13H2,1-2H3,(H,22,26,27)
InChIKeyWROUQCDTXNJIRD-UHFFFAOYSA-N
XLogP2.98
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Flufylline
CID 71255
B-Raf IN 14
CID 985658
7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione
CID 5310346
8-((S)-3-amino-piperidin-1-yl)-3-methyl-7-(3-methyl-but-2-enyl)-1-(2-oxo-2-phenyl-ethyl)-3,7-dihydro-purine-2,6-dione
CID 24750278
8-[(4-Fluorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 711807
Fluprophylline
CID 65636
8-Benzylsulfanyl-3,7-dimethylpurine-2,6-dione
CID 747947
1,3-Dimethyl-8-(methylamino)-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione
CID 783993
7-Benzyl-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 985993
8-(benzylthio)-7-(2-methoxyethyl)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 2990476
1,3-Dimethyl-7-(4-methylbenzyl)-8-((2-(1-piperidinyl)ethyl)sulfanyl)-3,7-dihydro-1H-purine-2,6-dione
CID 649461
8-((2-Hydroxypropyl)sulfanyl)-1,3-dimethyl-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3153001

Frequently Asked Questions

What is the IUPAC name of 7-hexyl-3-methyl-8-phenacylsulfanylpurine-2,6-dione?
The IUPAC name of 7-hexyl-3-methyl-8-phenacylsulfanylpurine-2,6-dione (CID 3120050) is 7-hexyl-3-methyl-8-phenacylsulfanylpurine-2,6-dione.
What is the SMILES notation for 7-hexyl-3-methyl-8-phenacylsulfanylpurine-2,6-dione?
The canonical SMILES for 7-hexyl-3-methyl-8-phenacylsulfanylpurine-2,6-dione is CCCCCCn1c(SCC(=O)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-hexyl-3-methyl-8-phenacylsulfanylpurine-2,6-dione?
The InChIKey is WROUQCDTXNJIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-3-4-5-9-12-24-16-17(23(2)19(27)22-18(16)26)21-20(24)28-13-15(25)14-10-7-6-8-11-14/h6-8,10-11H,3-5,9,12-13H2,1-2H3,(H,22,26,27).
What are the key properties of 7-hexyl-3-methyl-8-phenacylsulfanylpurine-2,6-dione?
7-hexyl-3-methyl-8-phenacylsulfanylpurine-2,6-dione has a molecular weight of 400.50 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexyl-3-methyl-8-phenacylsulfanylpurine-2,6-dione is sourced from PubChem (CID 3120050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).