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

C19H20N4O3S — CID 46228058

IUPAC3-(furan-2-ylmethyl)-7-methyl-1-propyl-8-(thiophen-2-ylmethyl)purine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccco2)c1=O
InChIInChI=1S/C19H20N4O3S/c1-3-8-22-18(24)16-17(23(19(22)25)12-13-6-4-9-26-13)20-15(21(16)2)11-14-7-5-10-27-14/h4-7,9-10H,3,8,11-12H2,1-2H3
InChIKeyMHAUZMSHZITGEY-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.60
Rot. Bonds6

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

3-(furan-2-ylmethyl)-7-methyl-1-propyl-8-(thiophen-2-ylmethyl)purine-2,6-dione (PubChem CID 46228058) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-7-methyl-1-propyl-8-(thiophen-2-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-7-methyl-1-propyl-8-(thiophen-2-ylmethyl)purine-2,6-dione
PubChem CID46228058
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name3-(furan-2-ylmethyl)-7-methyl-1-propyl-8-(thiophen-2-ylmethyl)purine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccco2)c1=O
InChIInChI=1S/C19H20N4O3S/c1-3-8-22-18(24)16-17(23(19(22)25)12-13-6-4-9-26-13)20-15(21(16)2)11-14-7-5-10-27-14/h4-7,9-10H,3,8,11-12H2,1-2H3
InChIKeyMHAUZMSHZITGEY-UHFFFAOYSA-N
XLogP2.60
TPSA74.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-7-methyl-1-propyl-8-(thiophen-2-ylmethyl)purine-2,6-dione?
The IUPAC name of 3-(furan-2-ylmethyl)-7-methyl-1-propyl-8-(thiophen-2-ylmethyl)purine-2,6-dione (CID 46228058) is 3-(furan-2-ylmethyl)-7-methyl-1-propyl-8-(thiophen-2-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 3-(furan-2-ylmethyl)-7-methyl-1-propyl-8-(thiophen-2-ylmethyl)purine-2,6-dione?
The canonical SMILES for 3-(furan-2-ylmethyl)-7-methyl-1-propyl-8-(thiophen-2-ylmethyl)purine-2,6-dione is CCCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccco2)c1=O.
What is the InChIKey of 3-(furan-2-ylmethyl)-7-methyl-1-propyl-8-(thiophen-2-ylmethyl)purine-2,6-dione?
The InChIKey is MHAUZMSHZITGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-3-8-22-18(24)16-17(23(19(22)25)12-13-6-4-9-26-13)20-15(21(16)2)11-14-7-5-10-27-14/h4-7,9-10H,3,8,11-12H2,1-2H3.
What are the key properties of 3-(furan-2-ylmethyl)-7-methyl-1-propyl-8-(thiophen-2-ylmethyl)purine-2,6-dione?
3-(furan-2-ylmethyl)-7-methyl-1-propyl-8-(thiophen-2-ylmethyl)purine-2,6-dione has a molecular weight of 384.46 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-7-methyl-1-propyl-8-(thiophen-2-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 46228058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).