3,7-dimethyl-1-[3-(2-phenoxyethylsulfanyl)propyl]purine-2,6-dione

C18H22N4O3S — CID 84603199

IUPAC3,7-dimethyl-1-[3-(2-phenoxyethylsulfanyl)propyl]purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCSCCOc1ccccc1)c(=O)n2C
InChIInChI=1S/C18H22N4O3S/c1-20-13-19-16-15(20)17(23)22(18(24)21(16)2)9-6-11-26-12-10-25-14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3
InChIKeyJYPWRNCOZDEDHQ-UHFFFAOYSA-N
MW374.47 g/mol
LogP1.64
Rot. Bonds8

About 3,7-dimethyl-1-[3-(2-phenoxyethylsulfanyl)propyl]purine-2,6-dione

3,7-dimethyl-1-[3-(2-phenoxyethylsulfanyl)propyl]purine-2,6-dione (PubChem CID 84603199) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 3,7-dimethyl-1-[3-(2-phenoxyethylsulfanyl)propyl]purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-[3-(2-phenoxyethylsulfanyl)propyl]purine-2,6-dione
PubChem CID84603199
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name3,7-dimethyl-1-[3-(2-phenoxyethylsulfanyl)propyl]purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCSCCOc1ccccc1)c(=O)n2C
InChIInChI=1S/C18H22N4O3S/c1-20-13-19-16-15(20)17(23)22(18(24)21(16)2)9-6-11-26-12-10-25-14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3
InChIKeyJYPWRNCOZDEDHQ-UHFFFAOYSA-N
XLogP1.64
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,7-dimethyl-1-[3-[methyl(2-phenoxyethyl)amino]propyl]purine-2,6-dione
CID 86911040
1-[3-(benzylamino)propyl]-3,7-dimethylpurine-2,6-dione
CID 54209939
3,7-dimethyl-1-[3-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]propyl]purine-2,6-dione
CID 35039882
1-[3-(4-bromophenyl)sulfanylpropyl]-3,7-dimethylpurine-2,6-dione
CID 7956698
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 4-phenylbenzoate
CID 42984471
1-[2-(benzylamino)ethyl]-3,7-dimethylpurine-2,6-dione
CID 154174612
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-naphthalen-2-ylacetate
CID 7828526
1-[3-(N-benzyl-4-methoxyanilino)propyl]-3,7-dimethylpurine-2,6-dione
CID 78826528
1-benzyl-3,7-dimethylpurine-2,6-dione;chloro hypochlorite;selane
CID 174537042
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propyl]-3,7-dimethylpurine-2,6-dione
CID 84603482
1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604418

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-[3-(2-phenoxyethylsulfanyl)propyl]purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-[3-(2-phenoxyethylsulfanyl)propyl]purine-2,6-dione (CID 84603199) is 3,7-dimethyl-1-[3-(2-phenoxyethylsulfanyl)propyl]purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-[3-(2-phenoxyethylsulfanyl)propyl]purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-[3-(2-phenoxyethylsulfanyl)propyl]purine-2,6-dione is Cn1cnc2c1c(=O)n(CCCSCCOc1ccccc1)c(=O)n2C.
What is the InChIKey of 3,7-dimethyl-1-[3-(2-phenoxyethylsulfanyl)propyl]purine-2,6-dione?
The InChIKey is JYPWRNCOZDEDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-20-13-19-16-15(20)17(23)22(18(24)21(16)2)9-6-11-26-12-10-25-14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3.
What are the key properties of 3,7-dimethyl-1-[3-(2-phenoxyethylsulfanyl)propyl]purine-2,6-dione?
3,7-dimethyl-1-[3-(2-phenoxyethylsulfanyl)propyl]purine-2,6-dione has a molecular weight of 374.47 g/mol, XLogP of 1.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-[3-(2-phenoxyethylsulfanyl)propyl]purine-2,6-dione is sourced from PubChem (CID 84603199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).