8-[(E)-but-2-enyl]sulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione

C18H20N4O2S — CID 5310016

IUPAC8-[(E)-but-2-enyl]sulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
SMILESC/C=C/CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1
InChIInChI=1S/C18H20N4O2S/c1-4-5-10-25-18-19-15-14(16(23)20-17(24)21(15)3)22(18)11-13-8-6-12(2)7-9-13/h4-9H,10-11H2,1-3H3,(H,20,23,24)/b5-4+
InChIKeyZWJUTBDHZFHMLK-SNAWJCMRSA-N
MW356.45 g/mol
LogP2.45
Rot. Bonds5

About 8-[(E)-but-2-enyl]sulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione

8-[(E)-but-2-enyl]sulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione (PubChem CID 5310016) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 8-[(E)-but-2-enyl]sulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-but-2-enyl]sulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
PubChem CID5310016
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name8-[(E)-but-2-enyl]sulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
SMILESC/C=C/CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1
InChIInChI=1S/C18H20N4O2S/c1-4-5-10-25-18-19-15-14(16(23)20-17(24)21(15)3)22(18)11-13-8-6-12(2)7-9-13/h4-9H,10-11H2,1-3H3,(H,20,23,24)/b5-4+
InChIKeyZWJUTBDHZFHMLK-SNAWJCMRSA-N
XLogP2.45
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 3362639
8-butan-2-ylsulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 3123428
3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 3521785
3-methyl-7-[(3-methylphenyl)methyl]-8-prop-2-enylsulfanylpurine-2,6-dione
CID 3120073
methyl (2R)-2-[3-methyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 985886
7-benzyl-8-[(Z)-but-2-enyl]sulfanyl-1,3-dimethylpurine-2,6-dione
CID 92972238
7-[(4-chlorophenyl)methyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
CID 654630
7-[(4-chlorophenyl)methyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione
CID 3113037
8-[(E)-but-2-enyl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione
CID 7853100
7-[(E)-but-2-enyl]-8-[(2S)-3-chloro-2-hydroxypropyl]sulfanyl-3-methylpurine-2,6-dione
CID 7008122
7-[(E)-but-2-enyl]-8-[(2R)-3-chloro-2-hydroxypropyl]sulfanyl-3-methylpurine-2,6-dione
CID 7008123
8-(3-hydroxypropylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 2985602

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-but-2-enyl]sulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-[(E)-but-2-enyl]sulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione (CID 5310016) is 8-[(E)-but-2-enyl]sulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-[(E)-but-2-enyl]sulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-[(E)-but-2-enyl]sulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione is C/C=C/CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1.
What is the InChIKey of 8-[(E)-but-2-enyl]sulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is ZWJUTBDHZFHMLK-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-4-5-10-25-18-19-15-14(16(23)20-17(24)21(15)3)22(18)11-13-8-6-12(2)7-9-13/h4-9H,10-11H2,1-3H3,(H,20,23,24)/b5-4+.
What are the key properties of 8-[(E)-but-2-enyl]sulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
8-[(E)-but-2-enyl]sulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 356.45 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-but-2-enyl]sulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 5310016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).