8-(2-ethoxyethylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione

C19H24N4O3S — CID 662657

IUPAC8-(2-ethoxyethylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
SMILESCCOCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1
InChIInChI=1S/C19H24N4O3S/c1-3-26-12-13-27-19-20-16-15(17(24)21-18(25)22(16)2)23(19)11-7-10-14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-13H2,1-2H3,(H,21,24,25)
InChIKeyGCAQZYOXIVYDMN-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.18
Rot. Bonds9

About 8-(2-ethoxyethylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione

8-(2-ethoxyethylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione (PubChem CID 662657) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 8-(2-ethoxyethylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(2-ethoxyethylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
PubChem CID662657
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name8-(2-ethoxyethylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
SMILESCCOCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1
InChIInChI=1S/C19H24N4O3S/c1-3-26-12-13-27-19-20-16-15(17(24)21-18(25)22(16)2)23(19)11-7-10-14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-13H2,1-2H3,(H,21,24,25)
InChIKeyGCAQZYOXIVYDMN-UHFFFAOYSA-N
XLogP2.18
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2-ethoxyethylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
The IUPAC name of 8-(2-ethoxyethylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione (CID 662657) is 8-(2-ethoxyethylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-(2-ethoxyethylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
The canonical SMILES for 8-(2-ethoxyethylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione is CCOCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1.
What is the InChIKey of 8-(2-ethoxyethylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
The InChIKey is GCAQZYOXIVYDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-3-26-12-13-27-19-20-16-15(17(24)21-18(25)22(16)2)23(19)11-7-10-14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-13H2,1-2H3,(H,21,24,25).
What are the key properties of 8-(2-ethoxyethylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
8-(2-ethoxyethylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione has a molecular weight of 388.49 g/mol, XLogP of 2.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-ethoxyethylsulfanyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione is sourced from PubChem (CID 662657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).