8-[3-(4-chlorophenyl)propylsulfanyl]-1,3,7-trimethylpurine-2,6-dione

C17H19ClN4O2S — CID 71457725

IUPAC8-[3-(4-chlorophenyl)propylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCCCc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIInChI=1S/C17H19ClN4O2S/c1-20-13-14(21(2)17(24)22(3)15(13)23)19-16(20)25-10-4-5-11-6-8-12(18)9-7-11/h6-9H,4-5,10H2,1-3H3
InChIKeyIZVRELZBGYVCCR-UHFFFAOYSA-N
MW378.89 g/mol
LogP2.35
Rot. Bonds5

About 8-[3-(4-chlorophenyl)propylsulfanyl]-1,3,7-trimethylpurine-2,6-dione

8-[3-(4-chlorophenyl)propylsulfanyl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 71457725) has the molecular formula C17H19ClN4O2S and a molecular weight of 378.89 g/mol. Its IUPAC name is 8-[3-(4-chlorophenyl)propylsulfanyl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[3-(4-chlorophenyl)propylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
PubChem CID71457725
Molecular FormulaC17H19ClN4O2S
Molecular Weight378.89 g/mol
Exact Mass378.09
IUPAC Name8-[3-(4-chlorophenyl)propylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCCCc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIInChI=1S/C17H19ClN4O2S/c1-20-13-14(21(2)17(24)22(3)15(13)23)19-16(20)25-10-4-5-11-6-8-12(18)9-7-11/h6-9H,4-5,10H2,1-3H3
InChIKeyIZVRELZBGYVCCR-UHFFFAOYSA-N
XLogP2.35
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.89
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-(3-Chlorostyryl)caffeine
CID 5353365
7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione
CID 5310346
8-[(4-Fluorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 711807
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3-chlorophenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-
CID 6448756
8-Benzylsulfanyl-3,7-dimethylpurine-2,6-dione
CID 747947
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
8-(benzylsulfanyl)-7-ethyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 678087
1,7-dibenzyl-8-((2-hydroxyethyl)thio)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 3106064
8-[(4-Bromophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 56950927
1,3,7-Trimethyl-8-(2-phenylethylsulfanyl)purine-2,6-dione
CID 57392339

Frequently Asked Questions

What is the IUPAC name of 8-[3-(4-chlorophenyl)propylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[3-(4-chlorophenyl)propylsulfanyl]-1,3,7-trimethylpurine-2,6-dione (CID 71457725) is 8-[3-(4-chlorophenyl)propylsulfanyl]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[3-(4-chlorophenyl)propylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[3-(4-chlorophenyl)propylsulfanyl]-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(SCCCc3ccc(Cl)cc3)n2C)n(C)c1=O.
What is the InChIKey of 8-[3-(4-chlorophenyl)propylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is IZVRELZBGYVCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2S/c1-20-13-14(21(2)17(24)22(3)15(13)23)19-16(20)25-10-4-5-11-6-8-12(18)9-7-11/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 8-[3-(4-chlorophenyl)propylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
8-[3-(4-chlorophenyl)propylsulfanyl]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 378.89 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(4-chlorophenyl)propylsulfanyl]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 71457725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).