7-[(E)-But-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione

2D Structure

3D Structure

Source:

General
Identifier	MM01211
SMILES	C/C=C/Cn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C Presented in the original dataset.
InChIKey	MGHRGGHCCMMDND-UHFFFAOYSA-N Automatically obtained from RDkit software.
MW [Da]	370.48 Automatically obtained from RDkit software.
LogP	2.72 Automatically obtained from RDkit software.

Links
PubChem	5310346 Presented in the original dataset.
DrugBank	N/A
ChEBI	N/A
PDB	N/A
ChEMBL	N/A

Similar entries

Pentoxifylline

Similarity: 0.6255

Similarity to Pentoxifylline

Tanimoto metric	0.6255
Cosine metric	0.7716
Dice metric	0.7696

MW:

278.31

PI:

Total passive interactions

7-[(E)-But-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione	5
Pentoxifylline	1

LogP:

0.19

AI:

Total active interactions

7-[(E)-But-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione	0
Pentoxifylline	3

Theobromine

Similarity: 0.6234

Similarity to Theobromine

Tanimoto metric	0.6234
Cosine metric	0.7896
Dice metric	0.768

MW:

180.17

PI:

Total passive interactions

7-[(E)-But-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione	5
Theobromine	10

LogP:

-1.04

AI:

Total active interactions

7-[(E)-But-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione	0
Theobromine	0

Caffeine

Similarity: 0.6155

Similarity to Caffeine

Tanimoto metric	0.6155
Cosine metric	0.7748
Dice metric	0.762

Total passive interactions

7-[(E)-But-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione	5
Caffeine	124

LogP:

-1.03

AI:

Total active interactions

7-[(E)-But-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione	0
Caffeine	3

+4 more

Methods