3-methyl-8-(4-methylphenyl)sulfanyl-7-octylpurine-2,6-dione

C21H28N4O2S — CID 16619025

IUPAC3-methyl-8-(4-methylphenyl)sulfanyl-7-octylpurine-2,6-dione
SMILESCCCCCCCCn1c(Sc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C21H28N4O2S/c1-4-5-6-7-8-9-14-25-17-18(24(3)20(27)23-19(17)26)22-21(25)28-16-12-10-15(2)11-13-16/h10-13H,4-9,14H2,1-3H3,(H,23,26,27)
InChIKeyIZFUNDQMMNGNQS-UHFFFAOYSA-N
MW400.55 g/mol
LogP4.24
Rot. Bonds9

About 3-methyl-8-(4-methylphenyl)sulfanyl-7-octylpurine-2,6-dione

3-methyl-8-(4-methylphenyl)sulfanyl-7-octylpurine-2,6-dione (PubChem CID 16619025) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 3-methyl-8-(4-methylphenyl)sulfanyl-7-octylpurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-(4-methylphenyl)sulfanyl-7-octylpurine-2,6-dione
PubChem CID16619025
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name3-methyl-8-(4-methylphenyl)sulfanyl-7-octylpurine-2,6-dione
SMILESCCCCCCCCn1c(Sc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C21H28N4O2S/c1-4-5-6-7-8-9-14-25-17-18(24(3)20(27)23-19(17)26)22-21(25)28-16-12-10-15(2)11-13-16/h10-13H,4-9,14H2,1-3H3,(H,23,26,27)
InChIKeyIZFUNDQMMNGNQS-UHFFFAOYSA-N
XLogP4.24
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 54.24
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

7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione
CID 3120013
7-decyl-3-methyl-8-octylsulfanylpurine-2,6-dione
CID 3120014
3-methyl-7-octyl-8-propylsulfanylpurine-2,6-dione
CID 3101162
8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione
CID 3117186
2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 2857487
3-methyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-pentylpurine-2,6-dione
CID 82018460
8-(4-chlorophenyl)sulfanyl-7-[3-(4-chlorophenyl)sulfanylpropyl]-3-methylpurine-2,6-dione
CID 44967677
7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 3119981
3-methyl-8-phenylsulfanyl-7-(3-phenylsulfanylpropyl)purine-2,6-dione
CID 82018448
8-[(4-fluorophenyl)methylsulfanyl]-7-hexadecyl-3-methylpurine-2,6-dione
CID 3807129
8-butan-2-ylsulfanyl-7-heptyl-3-methylpurine-2,6-dione
CID 3119980
8-[(2S)-butan-2-yl]sulfanyl-7-hexyl-3-methylpurine-2,6-dione
CID 7000353

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(4-methylphenyl)sulfanyl-7-octylpurine-2,6-dione?
The IUPAC name of 3-methyl-8-(4-methylphenyl)sulfanyl-7-octylpurine-2,6-dione (CID 16619025) is 3-methyl-8-(4-methylphenyl)sulfanyl-7-octylpurine-2,6-dione.
What is the SMILES notation for 3-methyl-8-(4-methylphenyl)sulfanyl-7-octylpurine-2,6-dione?
The canonical SMILES for 3-methyl-8-(4-methylphenyl)sulfanyl-7-octylpurine-2,6-dione is CCCCCCCCn1c(Sc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3-methyl-8-(4-methylphenyl)sulfanyl-7-octylpurine-2,6-dione?
The InChIKey is IZFUNDQMMNGNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-4-5-6-7-8-9-14-25-17-18(24(3)20(27)23-19(17)26)22-21(25)28-16-12-10-15(2)11-13-16/h10-13H,4-9,14H2,1-3H3,(H,23,26,27).
What are the key properties of 3-methyl-8-(4-methylphenyl)sulfanyl-7-octylpurine-2,6-dione?
3-methyl-8-(4-methylphenyl)sulfanyl-7-octylpurine-2,6-dione has a molecular weight of 400.55 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(4-methylphenyl)sulfanyl-7-octylpurine-2,6-dione is sourced from PubChem (CID 16619025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).