1-(2-ethylsulfanylethyl)-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione

C20H22N4O3S2 — CID 46227995

IUPAC1-(2-ethylsulfanylethyl)-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione
SMILESCCSCCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccco2)c1=O
InChIInChI=1S/C20H22N4O3S2/c1-3-28-11-8-23-19(25)17-18(24(20(23)26)13-14-6-4-9-27-14)21-16(22(17)2)12-15-7-5-10-29-15/h4-7,9-10H,3,8,11-13H2,1-2H3
InChIKeyQZPINWXZBCTSMC-UHFFFAOYSA-N
MW430.56 g/mol
LogP2.94
Rot. Bonds8

About 1-(2-ethylsulfanylethyl)-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione

1-(2-ethylsulfanylethyl)-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione (PubChem CID 46227995) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 1-(2-ethylsulfanylethyl)-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name1-(2-ethylsulfanylethyl)-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione
PubChem CID46227995
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC Name1-(2-ethylsulfanylethyl)-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione
SMILESCCSCCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccco2)c1=O
InChIInChI=1S/C20H22N4O3S2/c1-3-28-11-8-23-19(25)17-18(24(20(23)26)13-14-6-4-9-27-14)21-16(22(17)2)12-15-7-5-10-29-15/h4-7,9-10H,3,8,11-13H2,1-2H3
InChIKeyQZPINWXZBCTSMC-UHFFFAOYSA-N
XLogP2.94
TPSA74.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 1-(2-ethylsulfanylethyl)-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione?
The IUPAC name of 1-(2-ethylsulfanylethyl)-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione (CID 46227995) is 1-(2-ethylsulfanylethyl)-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 1-(2-ethylsulfanylethyl)-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione?
The canonical SMILES for 1-(2-ethylsulfanylethyl)-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione is CCSCCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccco2)c1=O.
What is the InChIKey of 1-(2-ethylsulfanylethyl)-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione?
The InChIKey is QZPINWXZBCTSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-3-28-11-8-23-19(25)17-18(24(20(23)26)13-14-6-4-9-27-14)21-16(22(17)2)12-15-7-5-10-29-15/h4-7,9-10H,3,8,11-13H2,1-2H3.
What are the key properties of 1-(2-ethylsulfanylethyl)-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione?
1-(2-ethylsulfanylethyl)-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione has a molecular weight of 430.56 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfanylethyl)-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 46227995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).