3-benzyl-7-(3-methoxypropyl)-8-thiophen-3-ylpurine-2,6-dione

C20H20N4O3S — CID 2999044

IUPAC3-benzyl-7-(3-methoxypropyl)-8-thiophen-3-ylpurine-2,6-dione
SMILESCOCCCn1c(-c2ccsc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C20H20N4O3S/c1-27-10-5-9-23-16-18(21-17(23)15-8-11-28-13-15)24(20(26)22-19(16)25)12-14-6-3-2-4-7-14/h2-4,6-8,11,13H,5,9-10,12H2,1H3,(H,22,25,26)
InChIKeyQQVGDCDFDWZVKR-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.70
Rot. Bonds7

About 3-benzyl-7-(3-methoxypropyl)-8-thiophen-3-ylpurine-2,6-dione

3-benzyl-7-(3-methoxypropyl)-8-thiophen-3-ylpurine-2,6-dione (PubChem CID 2999044) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 3-benzyl-7-(3-methoxypropyl)-8-thiophen-3-ylpurine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-(3-methoxypropyl)-8-thiophen-3-ylpurine-2,6-dione
PubChem CID2999044
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name3-benzyl-7-(3-methoxypropyl)-8-thiophen-3-ylpurine-2,6-dione
SMILESCOCCCn1c(-c2ccsc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C20H20N4O3S/c1-27-10-5-9-23-16-18(21-17(23)15-8-11-28-13-15)24(20(26)22-19(16)25)12-14-6-3-2-4-7-14/h2-4,6-8,11,13H,5,9-10,12H2,1H3,(H,22,25,26)
InChIKeyQQVGDCDFDWZVKR-UHFFFAOYSA-N
XLogP2.70
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-(benzylthio)-7-(2-methoxyethyl)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 2990476
PORCN inhibitor
CID 86763941
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide
CID 86764709
1,3-Dimethyl-8-(2-thienyl)-3,7-dihydro-1H-purine-2,6-dione
CID 267102
3-Methyl-7-pentyl-8-(2-phenylethylthio)purine-2,6-dione
CID 647508
8-sec-Butylsulfanyl-3-methyl-7-phenethyl-3,7-dihydro-purine-2,6-dione
CID 652251
3-methyl-8-[(3-methylbutyl)sulfanyl]-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 657915
3-methyl-8-(pentylsulfanyl)-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3117097
8-((2-Methoxyethyl)thio)-3-ME-7-(3-methylbenzyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3153010
7-Benzyl-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione
CID 2987685
8-Isobutylsulfanyl-3-methyl-7-(4-methyl-benzyl)-3,7-dihydro-purine-2,6-dione
CID 647715
8-((2-ethoxyethyl)thio)-3-methyl-7-(3-phenylpropyl)-1H-purine-2,6(3H,7H)-dione
CID 662657

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-(3-methoxypropyl)-8-thiophen-3-ylpurine-2,6-dione?
The IUPAC name of 3-benzyl-7-(3-methoxypropyl)-8-thiophen-3-ylpurine-2,6-dione (CID 2999044) is 3-benzyl-7-(3-methoxypropyl)-8-thiophen-3-ylpurine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-(3-methoxypropyl)-8-thiophen-3-ylpurine-2,6-dione?
The canonical SMILES for 3-benzyl-7-(3-methoxypropyl)-8-thiophen-3-ylpurine-2,6-dione is COCCCn1c(-c2ccsc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-(3-methoxypropyl)-8-thiophen-3-ylpurine-2,6-dione?
The InChIKey is QQVGDCDFDWZVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-27-10-5-9-23-16-18(21-17(23)15-8-11-28-13-15)24(20(26)22-19(16)25)12-14-6-3-2-4-7-14/h2-4,6-8,11,13H,5,9-10,12H2,1H3,(H,22,25,26).
What are the key properties of 3-benzyl-7-(3-methoxypropyl)-8-thiophen-3-ylpurine-2,6-dione?
3-benzyl-7-(3-methoxypropyl)-8-thiophen-3-ylpurine-2,6-dione has a molecular weight of 396.47 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-(3-methoxypropyl)-8-thiophen-3-ylpurine-2,6-dione is sourced from PubChem (CID 2999044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).