3-(2-ethylsulfanylethyl)-8-phenyl-1-propyl-7H-purine-2,6-dione

C18H22N4O2S — CID 46233161

IUPAC3-(2-ethylsulfanylethyl)-8-phenyl-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(CCSCC)c1=O
InChIInChI=1S/C18H22N4O2S/c1-3-10-22-17(23)14-16(21(18(22)24)11-12-25-4-2)20-15(19-14)13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,19,20)
InChIKeyMVVWCXJLPQXNJG-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.72
Rot. Bonds7

About 3-(2-ethylsulfanylethyl)-8-phenyl-1-propyl-7H-purine-2,6-dione

3-(2-ethylsulfanylethyl)-8-phenyl-1-propyl-7H-purine-2,6-dione (PubChem CID 46233161) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 3-(2-ethylsulfanylethyl)-8-phenyl-1-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-(2-ethylsulfanylethyl)-8-phenyl-1-propyl-7H-purine-2,6-dione
PubChem CID46233161
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name3-(2-ethylsulfanylethyl)-8-phenyl-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(CCSCC)c1=O
InChIInChI=1S/C18H22N4O2S/c1-3-10-22-17(23)14-16(21(18(22)24)11-12-25-4-2)20-15(19-14)13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,19,20)
InChIKeyMVVWCXJLPQXNJG-UHFFFAOYSA-N
XLogP2.72
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.72
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfanylethyl)-8-phenyl-1-propyl-7H-purine-2,6-dione?
The IUPAC name of 3-(2-ethylsulfanylethyl)-8-phenyl-1-propyl-7H-purine-2,6-dione (CID 46233161) is 3-(2-ethylsulfanylethyl)-8-phenyl-1-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 3-(2-ethylsulfanylethyl)-8-phenyl-1-propyl-7H-purine-2,6-dione?
The canonical SMILES for 3-(2-ethylsulfanylethyl)-8-phenyl-1-propyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(CCSCC)c1=O.
What is the InChIKey of 3-(2-ethylsulfanylethyl)-8-phenyl-1-propyl-7H-purine-2,6-dione?
The InChIKey is MVVWCXJLPQXNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-3-10-22-17(23)14-16(21(18(22)24)11-12-25-4-2)20-15(19-14)13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,19,20).
What are the key properties of 3-(2-ethylsulfanylethyl)-8-phenyl-1-propyl-7H-purine-2,6-dione?
3-(2-ethylsulfanylethyl)-8-phenyl-1-propyl-7H-purine-2,6-dione has a molecular weight of 358.47 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfanylethyl)-8-phenyl-1-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 46233161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).