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

C18H18N4O4S — CID 46228014

IUPAC3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione
SMILESCOCCn1c(=O)c2[nH]c(Cc3cccs3)nc2n(Cc2ccco2)c1=O
InChIInChI=1S/C18H18N4O4S/c1-25-8-6-21-17(23)15-16(20-14(19-15)10-13-5-3-9-27-13)22(18(21)24)11-12-4-2-7-26-12/h2-5,7,9H,6,8,10-11H2,1H3,(H,19,20)
InChIKeyWIUZXILDKLDGIR-UHFFFAOYSA-N
MW386.43 g/mol
LogP1.83
Rot. Bonds7

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

3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione (PubChem CID 46228014) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione
PubChem CID46228014
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione
SMILESCOCCn1c(=O)c2[nH]c(Cc3cccs3)nc2n(Cc2ccco2)c1=O
InChIInChI=1S/C18H18N4O4S/c1-25-8-6-21-17(23)15-16(20-14(19-15)10-13-5-3-9-27-13)22(18(21)24)11-12-4-2-7-26-12/h2-5,7,9H,6,8,10-11H2,1H3,(H,19,20)
InChIKeyWIUZXILDKLDGIR-UHFFFAOYSA-N
XLogP1.83
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.83
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-methoxyethyl)-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione?
The IUPAC name of 3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione (CID 46228014) is 3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione.
What is the SMILES notation for 3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione?
The canonical SMILES for 3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione is COCCn1c(=O)c2[nH]c(Cc3cccs3)nc2n(Cc2ccco2)c1=O.
What is the InChIKey of 3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione?
The InChIKey is WIUZXILDKLDGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-25-8-6-21-17(23)15-16(20-14(19-15)10-13-5-3-9-27-13)22(18(21)24)11-12-4-2-7-26-12/h2-5,7,9H,6,8,10-11H2,1H3,(H,19,20).
What are the key properties of 3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione?
3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione has a molecular weight of 386.43 g/mol, XLogP of 1.83, 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-methoxyethyl)-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione is sourced from PubChem (CID 46228014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).