3-(furan-2-ylmethyl)-1-(2-methylsulfanylethyl)-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione

C18H18N4O3S2 — CID 46227957

IUPAC3-(furan-2-ylmethyl)-1-(2-methylsulfanylethyl)-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione
SMILESCSCCn1c(=O)c2[nH]c(Cc3cccs3)nc2n(Cc2ccco2)c1=O
InChIInChI=1S/C18H18N4O3S2/c1-26-9-6-21-17(23)15-16(20-14(19-15)10-13-5-3-8-27-13)22(18(21)24)11-12-4-2-7-25-12/h2-5,7-8H,6,9-11H2,1H3,(H,19,20)
InChIKeyUFRAPVWLWUGSAM-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.54
Rot. Bonds7

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

3-(furan-2-ylmethyl)-1-(2-methylsulfanylethyl)-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione (PubChem CID 46227957) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-1-(2-methylsulfanylethyl)-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-1-(2-methylsulfanylethyl)-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione
PubChem CID46227957
Molecular FormulaC18H18N4O3S2
Molecular Weight402.50 g/mol
Exact Mass402.08
IUPAC Name3-(furan-2-ylmethyl)-1-(2-methylsulfanylethyl)-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione
SMILESCSCCn1c(=O)c2[nH]c(Cc3cccs3)nc2n(Cc2ccco2)c1=O
InChIInChI=1S/C18H18N4O3S2/c1-26-9-6-21-17(23)15-16(20-14(19-15)10-13-5-3-8-27-13)22(18(21)24)11-12-4-2-7-25-12/h2-5,7-8H,6,9-11H2,1H3,(H,19,20)
InChIKeyUFRAPVWLWUGSAM-UHFFFAOYSA-N
XLogP2.54
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-1-(2-methylsulfanylethyl)-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione?
The IUPAC name of 3-(furan-2-ylmethyl)-1-(2-methylsulfanylethyl)-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione (CID 46227957) is 3-(furan-2-ylmethyl)-1-(2-methylsulfanylethyl)-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione.
What is the SMILES notation for 3-(furan-2-ylmethyl)-1-(2-methylsulfanylethyl)-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione?
The canonical SMILES for 3-(furan-2-ylmethyl)-1-(2-methylsulfanylethyl)-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione is CSCCn1c(=O)c2[nH]c(Cc3cccs3)nc2n(Cc2ccco2)c1=O.
What is the InChIKey of 3-(furan-2-ylmethyl)-1-(2-methylsulfanylethyl)-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione?
The InChIKey is UFRAPVWLWUGSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c1-26-9-6-21-17(23)15-16(20-14(19-15)10-13-5-3-8-27-13)22(18(21)24)11-12-4-2-7-25-12/h2-5,7-8H,6,9-11H2,1H3,(H,19,20).
What are the key properties of 3-(furan-2-ylmethyl)-1-(2-methylsulfanylethyl)-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione?
3-(furan-2-ylmethyl)-1-(2-methylsulfanylethyl)-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione has a molecular weight of 402.50 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-1-(2-methylsulfanylethyl)-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione is sourced from PubChem (CID 46227957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).