8-(2-methoxyethylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

C17H20N4O3S — CID 3153010

IUPAC8-(2-methoxyethylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCOCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(C)c1
InChIInChI=1S/C17H20N4O3S/c1-11-5-4-6-12(9-11)10-21-13-14(18-17(21)25-8-7-24-3)20(2)16(23)19-15(13)22/h4-6,9H,7-8,10H2,1-3H3,(H,19,22,23)
InChIKeyGSFQBOVSTNQOBB-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.52
Rot. Bonds6

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

8-(2-methoxyethylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (PubChem CID 3153010) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 8-(2-methoxyethylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-(2-methoxyethylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
PubChem CID3153010
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name8-(2-methoxyethylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCOCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(C)c1
InChIInChI=1S/C17H20N4O3S/c1-11-5-4-6-12(9-11)10-21-13-14(18-17(21)25-8-7-24-3)20(2)16(23)19-15(13)22/h4-6,9H,7-8,10H2,1-3H3,(H,19,22,23)
InChIKeyGSFQBOVSTNQOBB-UHFFFAOYSA-N
XLogP1.52
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

Bamifylline
CID 16229
Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
1H-Purine-2,6-dione, 7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, hydrochloride (1:1)
CID 68549
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
B-Raf IN 14
CID 985658
8-Bromo-3-methyl-7-(1-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3093800
7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione
CID 5310346
3-Benzyl-7-ethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3681703
8-[(4-Fluorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 711807
Stk237441
CID 2785128

Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxyethylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-(2-methoxyethylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (CID 3153010) is 8-(2-methoxyethylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-(2-methoxyethylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-(2-methoxyethylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is COCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(C)c1.
What is the InChIKey of 8-(2-methoxyethylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is GSFQBOVSTNQOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-11-5-4-6-12(9-11)10-21-13-14(18-17(21)25-8-7-24-3)20(2)16(23)19-15(13)22/h4-6,9H,7-8,10H2,1-3H3,(H,19,22,23).
What are the key properties of 8-(2-methoxyethylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
8-(2-methoxyethylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 360.44 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxyethylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 3153010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).