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

C19H18N4O3S — CID 46228023

IUPAC3-(furan-2-ylmethyl)-7-methyl-1-prop-2-enyl-8-(thiophen-2-ylmethyl)purine-2,6-dione
SMILESC=CCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccco2)c1=O
InChIInChI=1S/C19H18N4O3S/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/h3-7,9-10H,1,8,11-12H2,2H3
InChIKeyOCYNMYPMSJPZPM-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.38
Rot. Bonds6

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

3-(furan-2-ylmethyl)-7-methyl-1-prop-2-enyl-8-(thiophen-2-ylmethyl)purine-2,6-dione (PubChem CID 46228023) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-7-methyl-1-prop-2-enyl-8-(thiophen-2-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-7-methyl-1-prop-2-enyl-8-(thiophen-2-ylmethyl)purine-2,6-dione
PubChem CID46228023
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name3-(furan-2-ylmethyl)-7-methyl-1-prop-2-enyl-8-(thiophen-2-ylmethyl)purine-2,6-dione
SMILESC=CCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccco2)c1=O
InChIInChI=1S/C19H18N4O3S/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/h3-7,9-10H,1,8,11-12H2,2H3
InChIKeyOCYNMYPMSJPZPM-UHFFFAOYSA-N
XLogP2.38
TPSA74.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(furan-2-ylmethyl)-7-methyl-1-prop-2-enyl-8-(thiophen-2-ylmethyl)purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-7-methyl-1-prop-2-enyl-8-(thiophen-2-ylmethyl)purine-2,6-dione?
The IUPAC name of 3-(furan-2-ylmethyl)-7-methyl-1-prop-2-enyl-8-(thiophen-2-ylmethyl)purine-2,6-dione (CID 46228023) is 3-(furan-2-ylmethyl)-7-methyl-1-prop-2-enyl-8-(thiophen-2-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 3-(furan-2-ylmethyl)-7-methyl-1-prop-2-enyl-8-(thiophen-2-ylmethyl)purine-2,6-dione?
The canonical SMILES for 3-(furan-2-ylmethyl)-7-methyl-1-prop-2-enyl-8-(thiophen-2-ylmethyl)purine-2,6-dione is C=CCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccco2)c1=O.
What is the InChIKey of 3-(furan-2-ylmethyl)-7-methyl-1-prop-2-enyl-8-(thiophen-2-ylmethyl)purine-2,6-dione?
The InChIKey is OCYNMYPMSJPZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/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/h3-7,9-10H,1,8,11-12H2,2H3.
What are the key properties of 3-(furan-2-ylmethyl)-7-methyl-1-prop-2-enyl-8-(thiophen-2-ylmethyl)purine-2,6-dione?
3-(furan-2-ylmethyl)-7-methyl-1-prop-2-enyl-8-(thiophen-2-ylmethyl)purine-2,6-dione has a molecular weight of 382.45 g/mol, XLogP of 2.38, 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-prop-2-enyl-8-(thiophen-2-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 46228023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).