7-benzyl-3-butyl-8-thiophen-3-ylpurine-2,6-dione

C20H20N4O2S — CID 4878325

IUPAC7-benzyl-3-butyl-8-thiophen-3-ylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccsc1)n2Cc1ccccc1
InChIInChI=1S/C20H20N4O2S/c1-2-3-10-23-18-16(19(25)22-20(23)26)24(12-14-7-5-4-6-8-14)17(21-18)15-9-11-27-13-15/h4-9,11,13H,2-3,10,12H2,1H3,(H,22,25,26)
InChIKeyLSYAGGOKGPTWSP-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.46
Rot. Bonds6

About 7-benzyl-3-butyl-8-thiophen-3-ylpurine-2,6-dione

7-benzyl-3-butyl-8-thiophen-3-ylpurine-2,6-dione (PubChem CID 4878325) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 7-benzyl-3-butyl-8-thiophen-3-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-3-butyl-8-thiophen-3-ylpurine-2,6-dione
PubChem CID4878325
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name7-benzyl-3-butyl-8-thiophen-3-ylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccsc1)n2Cc1ccccc1
InChIInChI=1S/C20H20N4O2S/c1-2-3-10-23-18-16(19(25)22-20(23)26)24(12-14-7-5-4-6-8-14)17(21-18)15-9-11-27-13-15/h4-9,11,13H,2-3,10,12H2,1H3,(H,22,25,26)
InChIKeyLSYAGGOKGPTWSP-UHFFFAOYSA-N
XLogP3.46
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
8-(benzylsulfanyl)-7-ethyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 678087
7-Benzyl-3-methyl-8-methylsulfanylpurine-2,6-dione
CID 817983
7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione
CID 5310346
PORCN inhibitor
CID 86763941
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide
CID 86764709
8-Amino-7-benzyl-3-methyl-3,7-dihydro-purine-2,6-dione
CID 677345
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
7-isopentyl-3-methyl-8-((4-methylbenzyl)thio)-1H-purine-2,6(3H,7H)-dione
CID 988235

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-butyl-8-thiophen-3-ylpurine-2,6-dione?
The IUPAC name of 7-benzyl-3-butyl-8-thiophen-3-ylpurine-2,6-dione (CID 4878325) is 7-benzyl-3-butyl-8-thiophen-3-ylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-butyl-8-thiophen-3-ylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-3-butyl-8-thiophen-3-ylpurine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccsc1)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-3-butyl-8-thiophen-3-ylpurine-2,6-dione?
The InChIKey is LSYAGGOKGPTWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-2-3-10-23-18-16(19(25)22-20(23)26)24(12-14-7-5-4-6-8-14)17(21-18)15-9-11-27-13-15/h4-9,11,13H,2-3,10,12H2,1H3,(H,22,25,26).
What are the key properties of 7-benzyl-3-butyl-8-thiophen-3-ylpurine-2,6-dione?
7-benzyl-3-butyl-8-thiophen-3-ylpurine-2,6-dione has a molecular weight of 380.47 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-butyl-8-thiophen-3-ylpurine-2,6-dione is sourced from PubChem (CID 4878325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).