8-[(4-chlorophenyl)methylsulfanyl]-7-hexadecyl-3-methylpurine-2,6-dione

C29H43ClN4O2S — CID 3113204

IUPAC8-[(4-chlorophenyl)methylsulfanyl]-7-hexadecyl-3-methylpurine-2,6-dione
SMILESCCCCCCCCCCCCCCCCn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C29H43ClN4O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-34-25-26(33(2)28(36)32-27(25)35)31-29(34)37-22-23-17-19-24(30)20-18-23/h17-20H,3-16,21-22H2,1-2H3,(H,32,35,36)
InChIKeyJEHQHAXBRDPSNW-UHFFFAOYSA-N
MW547.21 g/mol
LogP7.85
Rot. Bonds18

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

8-[(4-chlorophenyl)methylsulfanyl]-7-hexadecyl-3-methylpurine-2,6-dione (PubChem CID 3113204) has the molecular formula C29H43ClN4O2S and a molecular weight of 547.21 g/mol. Its IUPAC name is 8-[(4-chlorophenyl)methylsulfanyl]-7-hexadecyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(4-chlorophenyl)methylsulfanyl]-7-hexadecyl-3-methylpurine-2,6-dione
PubChem CID3113204
Molecular FormulaC29H43ClN4O2S
Molecular Weight547.21 g/mol
Exact Mass546.28
IUPAC Name8-[(4-chlorophenyl)methylsulfanyl]-7-hexadecyl-3-methylpurine-2,6-dione
SMILESCCCCCCCCCCCCCCCCn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C29H43ClN4O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-34-25-26(33(2)28(36)32-27(25)35)31-29(34)37-22-23-17-19-24(30)20-18-23/h17-20H,3-16,21-22H2,1-2H3,(H,32,35,36)
InChIKeyJEHQHAXBRDPSNW-UHFFFAOYSA-N
XLogP7.85
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.21
LogP ≤ 57.85
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]-3-methyl-7-octylpurine-2,6-dione
CID 3113194
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
8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione
CID 3117186
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
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]-7-hexadecyl-3-methylpurine-2,6-dione?
The IUPAC name of 8-[(4-chlorophenyl)methylsulfanyl]-7-hexadecyl-3-methylpurine-2,6-dione (CID 3113204) is 8-[(4-chlorophenyl)methylsulfanyl]-7-hexadecyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[(4-chlorophenyl)methylsulfanyl]-7-hexadecyl-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[(4-chlorophenyl)methylsulfanyl]-7-hexadecyl-3-methylpurine-2,6-dione is CCCCCCCCCCCCCCCCn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[(4-chlorophenyl)methylsulfanyl]-7-hexadecyl-3-methylpurine-2,6-dione?
The InChIKey is JEHQHAXBRDPSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43ClN4O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-34-25-26(33(2)28(36)32-27(25)35)31-29(34)37-22-23-17-19-24(30)20-18-23/h17-20H,3-16,21-22H2,1-2H3,(H,32,35,36).
What are the key properties of 8-[(4-chlorophenyl)methylsulfanyl]-7-hexadecyl-3-methylpurine-2,6-dione?
8-[(4-chlorophenyl)methylsulfanyl]-7-hexadecyl-3-methylpurine-2,6-dione has a molecular weight of 547.21 g/mol, XLogP of 7.85, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-chlorophenyl)methylsulfanyl]-7-hexadecyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 3113204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).