2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide

C17H21N5O4S — CID 647344

IUPAC2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESCCCn1c(SCC(=O)NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H21N5O4S/c1-4-7-22-13-14(20(2)17(25)21(3)15(13)24)19-16(22)27-10-12(23)18-9-11-6-5-8-26-11/h5-6,8H,4,7,9-10H2,1-3H3,(H,18,23)
InChIKeyHXQCHCHNUJVFTE-UHFFFAOYSA-N
MW391.45 g/mol
LogP0.85
Rot. Bonds7

About 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide

2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide (PubChem CID 647344) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
PubChem CID647344
Molecular FormulaC17H21N5O4S
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC Name2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESCCCn1c(SCC(=O)NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H21N5O4S/c1-4-7-22-13-14(20(2)17(25)21(3)15(13)24)19-16(22)27-10-12(23)18-9-11-6-5-8-26-11/h5-6,8H,4,7,9-10H2,1-3H3,(H,18,23)
InChIKeyHXQCHCHNUJVFTE-UHFFFAOYSA-N
XLogP0.85
TPSA104.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide with MolForge

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

Launch Full Analysis

Related Compounds

Furafylline
CID 3433
8-{[4-(furan-2-ylcarbonyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione
CID 4894361
8-(Furan-2-yl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 2816272
1H-Purine-2,6-dione, 3,7-dihydro-8-((2-furanylmethyl)amino)-3-methyl-7-(phenylmethyl)-
CID 1084944
1H-Purine-2,6-dione, 3,7-dihydro-8-((2-furanylmethyl)amino)-3-methyl-7-(2-phenoxyethyl)-
CID 1084969
2-Amino-8-[(furan-2-ylmethyl)-amino]-1,9-dihydro-purin-6-one
CID 136055831
8-(furan-2-ylmethyl)-1-methyl-3-propyl-7,8-dihydro-1H-imidazo[2,1-f]purine-2,4(3H,6H)-dione
CID 6457777
8-Benzyl-3-(furan-2-ylmethyl)-7-methyl-1-propylpurine-2,6-dione
CID 11143352
1,3-Dipropyl-8-(2-furanyl)xanthine
CID 14154537
2,8-Diamino-9-(furan-2-ylmethyl)-1H-purin-6(9H)-one
CID 135410228
2-(3-Ethyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-N-furan-2-ylmethyl-acetamide
CID 651858
N-Furan-2-ylmethyl-2-(7-isopropyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl)-acetamide
CID 656060

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide (CID 647344) is 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide is CCCn1c(SCC(=O)NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide?
The InChIKey is HXQCHCHNUJVFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S/c1-4-7-22-13-14(20(2)17(25)21(3)15(13)24)19-16(22)27-10-12(23)18-9-11-6-5-8-26-11/h5-6,8H,4,7,9-10H2,1-3H3,(H,18,23).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide?
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide has a molecular weight of 391.45 g/mol, XLogP of 0.85, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 647344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).