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

C19H20N4O4S — CID 46227973

IUPAC3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione
SMILESCOCCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccco2)c1=O
InChIInChI=1S/C19H20N4O4S/c1-21-15(11-14-6-4-10-28-14)20-17-16(21)18(24)22(7-9-26-2)19(25)23(17)12-13-5-3-8-27-13/h3-6,8,10H,7,9,11-12H2,1-2H3
InChIKeyGXOOFWBKWUTYIY-UHFFFAOYSA-N
MW400.46 g/mol
LogP1.84
Rot. Bonds7

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

3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione (PubChem CID 46227973) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione
PubChem CID46227973
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione
SMILESCOCCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccco2)c1=O
InChIInChI=1S/C19H20N4O4S/c1-21-15(11-14-6-4-10-28-14)20-17-16(21)18(24)22(7-9-26-2)19(25)23(17)12-13-5-3-8-27-13/h3-6,8,10H,7,9,11-12H2,1-2H3
InChIKeyGXOOFWBKWUTYIY-UHFFFAOYSA-N
XLogP1.84
TPSA84.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione?
The IUPAC name of 3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione (CID 46227973) is 3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione?
The canonical SMILES for 3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione is COCCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccco2)c1=O.
What is the InChIKey of 3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione?
The InChIKey is GXOOFWBKWUTYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-21-15(11-14-6-4-10-28-14)20-17-16(21)18(24)22(7-9-26-2)19(25)23(17)12-13-5-3-8-27-13/h3-6,8,10H,7,9,11-12H2,1-2H3.
What are the key properties of 3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione?
3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione has a molecular weight of 400.46 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 46227973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).