8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-octylpurine-2,6-dione

C21H27ClN4O2S — CID 3113194

IUPAC8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-octylpurine-2,6-dione
SMILESCCCCCCCCn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C21H27ClN4O2S/c1-3-4-5-6-7-8-13-26-17-18(25(2)20(28)24-19(17)27)23-21(26)29-14-15-9-11-16(22)12-10-15/h9-12H,3-8,13-14H2,1-2H3,(H,24,27,28)
InChIKeyOYFAZHAGBVYIGK-UHFFFAOYSA-N
MW434.99 g/mol
LogP4.73
Rot. Bonds10

About 8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-octylpurine-2,6-dione

8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-octylpurine-2,6-dione (PubChem CID 3113194) has the molecular formula C21H27ClN4O2S and a molecular weight of 434.99 g/mol. Its IUPAC name is 8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-octylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-octylpurine-2,6-dione
PubChem CID3113194
Molecular FormulaC21H27ClN4O2S
Molecular Weight434.99 g/mol
Exact Mass434.15
IUPAC Name8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-octylpurine-2,6-dione
SMILESCCCCCCCCn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C21H27ClN4O2S/c1-3-4-5-6-7-8-13-26-17-18(25(2)20(28)24-19(17)27)23-21(26)29-14-15-9-11-16(22)12-10-15/h9-12H,3-8,13-14H2,1-2H3,(H,24,27,28)
InChIKeyOYFAZHAGBVYIGK-UHFFFAOYSA-N
XLogP4.73
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 54.73
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

8-[(4-chlorophenyl)methylsulfanyl]-7-hexadecyl-3-methylpurine-2,6-dione
CID 3113204
8-[(4-fluorophenyl)methylsulfanyl]-7-hexadecyl-3-methylpurine-2,6-dione
CID 3807129
8-[(4-chlorophenyl)methylsulfanyl]-7-ethyl-3-methylpurine-2,6-dione
CID 1107648
7-[(4-chlorophenyl)methyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione
CID 3113037
8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-hexyl-3-methylpurine-2,6-dione
CID 16626950
8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-dodecyl-3-methylpurine-2,6-dione
CID 3699835
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
7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 3119981
2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 2857487

Frequently Asked Questions

What is the IUPAC name of 8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-octylpurine-2,6-dione?
The IUPAC name of 8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-octylpurine-2,6-dione (CID 3113194) is 8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-octylpurine-2,6-dione.
What is the SMILES notation for 8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-octylpurine-2,6-dione?
The canonical SMILES for 8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-octylpurine-2,6-dione is CCCCCCCCn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-octylpurine-2,6-dione?
The InChIKey is OYFAZHAGBVYIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2S/c1-3-4-5-6-7-8-13-26-17-18(25(2)20(28)24-19(17)27)23-21(26)29-14-15-9-11-16(22)12-10-15/h9-12H,3-8,13-14H2,1-2H3,(H,24,27,28).
What are the key properties of 8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-octylpurine-2,6-dione?
8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-octylpurine-2,6-dione has a molecular weight of 434.99 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-octylpurine-2,6-dione is sourced from PubChem (CID 3113194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).