7-[(4-chlorophenyl)methyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione

C25H35ClN4O2S — CID 3113037

IUPAC7-[(4-chlorophenyl)methyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione
SMILESCCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C25H35ClN4O2S/c1-3-4-5-6-7-8-9-10-11-12-17-33-25-27-22-21(23(31)28-24(32)29(22)2)30(25)18-19-13-15-20(26)16-14-19/h13-16H,3-12,17-18H2,1-2H3,(H,28,31,32)
InChIKeySDMAXARYBIFTEC-UHFFFAOYSA-N
MW491.10 g/mol
LogP6.14
Rot. Bonds14

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

7-[(4-chlorophenyl)methyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione (PubChem CID 3113037) has the molecular formula C25H35ClN4O2S and a molecular weight of 491.10 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione
PubChem CID3113037
Molecular FormulaC25H35ClN4O2S
Molecular Weight491.10 g/mol
Exact Mass490.22
IUPAC Name7-[(4-chlorophenyl)methyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione
SMILESCCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C25H35ClN4O2S/c1-3-4-5-6-7-8-9-10-11-12-17-33-25-27-22-21(23(31)28-24(32)29(22)2)30(25)18-19-13-15-20(26)16-14-19/h13-16H,3-12,17-18H2,1-2H3,(H,28,31,32)
InChIKeySDMAXARYBIFTEC-UHFFFAOYSA-N
XLogP6.14
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.10
LogP ≤ 56.14
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-chlorophenyl)methylsulfanyl]-3-methyl-7-octylpurine-2,6-dione
CID 3113194
7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione
CID 3120013
7-decyl-3-methyl-8-octylsulfanylpurine-2,6-dione
CID 3120014
8-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione
CID 5121525
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-nonylsulfanylpurine-2,6-dione
CID 3109650
8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione
CID 3117186
7-[(4-chlorophenyl)methyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
CID 654630
8-[(4-chlorophenyl)methylsulfanyl]-7-ethyl-3-methylpurine-2,6-dione
CID 1107648
7-[(4-chlorophenyl)methyl]-8-(hexylamino)-3-methylpurine-2,6-dione
CID 3389218
3-methyl-7-octyl-8-propylsulfanylpurine-2,6-dione
CID 3101162
7-[(4-chlorophenyl)methyl]-3-methyl-8-(4-pentylpiperazin-1-yl)purine-2,6-dione
CID 16624023

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione (CID 3113037) is 7-[(4-chlorophenyl)methyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione is CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione?
The InChIKey is SDMAXARYBIFTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN4O2S/c1-3-4-5-6-7-8-9-10-11-12-17-33-25-27-22-21(23(31)28-24(32)29(22)2)30(25)18-19-13-15-20(26)16-14-19/h13-16H,3-12,17-18H2,1-2H3,(H,28,31,32).
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione has a molecular weight of 491.10 g/mol, XLogP of 6.14, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 3113037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).