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

C20H20N4O3S — CID 46227951

IUPAC1-(cyclopropylmethyl)-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione
SMILESCn1c(Cc2cccs2)nc2c1c(=O)n(CC1CC1)c(=O)n2Cc1ccco1
InChIInChI=1S/C20H20N4O3S/c1-22-16(10-15-5-3-9-28-15)21-18-17(22)19(25)24(11-13-6-7-13)20(26)23(18)12-14-4-2-8-27-14/h2-5,8-9,13H,6-7,10-12H2,1H3
InChIKeyVHWYUMTZLRBOPH-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.60
Rot. Bonds6

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

1-(cyclopropylmethyl)-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione (PubChem CID 46227951) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione
PubChem CID46227951
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name1-(cyclopropylmethyl)-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione
SMILESCn1c(Cc2cccs2)nc2c1c(=O)n(CC1CC1)c(=O)n2Cc1ccco1
InChIInChI=1S/C20H20N4O3S/c1-22-16(10-15-5-3-9-28-15)21-18-17(22)19(25)24(11-13-6-7-13)20(26)23(18)12-14-4-2-8-27-14/h2-5,8-9,13H,6-7,10-12H2,1H3
InChIKeyVHWYUMTZLRBOPH-UHFFFAOYSA-N
XLogP2.60
TPSA74.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(cyclopropylmethyl)-3-(furan-2-ylmethyl)-7-methyl-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 1-(cyclopropylmethyl)-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione?
The IUPAC name of 1-(cyclopropylmethyl)-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione (CID 46227951) is 1-(cyclopropylmethyl)-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione?
The canonical SMILES for 1-(cyclopropylmethyl)-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione is Cn1c(Cc2cccs2)nc2c1c(=O)n(CC1CC1)c(=O)n2Cc1ccco1.
What is the InChIKey of 1-(cyclopropylmethyl)-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione?
The InChIKey is VHWYUMTZLRBOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-22-16(10-15-5-3-9-28-15)21-18-17(22)19(25)24(11-13-6-7-13)20(26)23(18)12-14-4-2-8-27-14/h2-5,8-9,13H,6-7,10-12H2,1H3.
What are the key properties of 1-(cyclopropylmethyl)-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione?
1-(cyclopropylmethyl)-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione has a molecular weight of 396.47 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 1-(cyclopropylmethyl)-3-(furan-2-ylmethyl)-7-methyl-8-(thiophen-2-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 46227951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).