8-butan-2-ylsulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione

C18H22N4O2S — CID 3123428

IUPAC8-butan-2-ylsulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
SMILESCCC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1
InChIInChI=1S/C18H22N4O2S/c1-5-12(3)25-18-19-15-14(16(23)20-17(24)21(15)4)22(18)10-13-8-6-11(2)7-9-13/h6-9,12H,5,10H2,1-4H3,(H,20,23,24)
InChIKeyOIHZVWMWWQEQAU-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.67
Rot. Bonds5

About 8-butan-2-ylsulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione

8-butan-2-ylsulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione (PubChem CID 3123428) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 8-butan-2-ylsulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-butan-2-ylsulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
PubChem CID3123428
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name8-butan-2-ylsulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
SMILESCCC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1
InChIInChI=1S/C18H22N4O2S/c1-5-12(3)25-18-19-15-14(16(23)20-17(24)21(15)4)22(18)10-13-8-6-11(2)7-9-13/h6-9,12H,5,10H2,1-4H3,(H,20,23,24)
InChIKeyOIHZVWMWWQEQAU-UHFFFAOYSA-N
XLogP2.67
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-butan-2-ylsulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione with MolForge

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Related Compounds

7-benzyl-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione
CID 912158
methyl (2R)-2-[3-methyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 985886
7-[(3-bromophenyl)methyl]-8-[(2R)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione
CID 1049689
7-[(4-chlorophenyl)methyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
CID 654630
7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 3362639
8-[(E)-but-2-enyl]sulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 5310016
8-[(2R)-butan-2-yl]sulfanyl-7-hexyl-3-methylpurine-2,6-dione
CID 7000354
8-butan-2-ylsulfanyl-7-heptyl-3-methylpurine-2,6-dione
CID 3119980
8-[(2S)-butan-2-yl]sulfanyl-7-hexyl-3-methylpurine-2,6-dione
CID 7000353
3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 3521785
7-ethyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
CID 677004
8-butan-2-ylsulfanyl-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 3107961

Frequently Asked Questions

What is the IUPAC name of 8-butan-2-ylsulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-butan-2-ylsulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione (CID 3123428) is 8-butan-2-ylsulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-butan-2-ylsulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-butan-2-ylsulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione is CCC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1.
What is the InChIKey of 8-butan-2-ylsulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is OIHZVWMWWQEQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-5-12(3)25-18-19-15-14(16(23)20-17(24)21(15)4)22(18)10-13-8-6-11(2)7-9-13/h6-9,12H,5,10H2,1-4H3,(H,20,23,24).
What are the key properties of 8-butan-2-ylsulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
8-butan-2-ylsulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 358.47 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butan-2-ylsulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 3123428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).