8-ethylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione

C17H20N4O4S — CID 3107951

IUPAC8-ethylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
SMILESCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1
InChIInChI=1S/C17H20N4O4S/c1-3-26-17-18-14-13(15(23)19-16(24)20(14)2)21(17)9-11(22)10-25-12-7-5-4-6-8-12/h4-8,11,22H,3,9-10H2,1-2H3,(H,19,23,24)
InChIKeyCCDLKASKJVKJNQ-UHFFFAOYSA-N
MW376.44 g/mol
LogP0.98
Rot. Bonds7

About 8-ethylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione

8-ethylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione (PubChem CID 3107951) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is 8-ethylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-ethylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
PubChem CID3107951
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name8-ethylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
SMILESCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1
InChIInChI=1S/C17H20N4O4S/c1-3-26-17-18-14-13(15(23)19-16(24)20(14)2)21(17)9-11(22)10-25-12-7-5-4-6-8-12/h4-8,11,22H,3,9-10H2,1-2H3,(H,19,23,24)
InChIKeyCCDLKASKJVKJNQ-UHFFFAOYSA-N
XLogP0.98
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-ethylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione?
The IUPAC name of 8-ethylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione (CID 3107951) is 8-ethylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-ethylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 8-ethylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione is CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1.
What is the InChIKey of 8-ethylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione?
The InChIKey is CCDLKASKJVKJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-3-26-17-18-14-13(15(23)19-16(24)20(14)2)21(17)9-11(22)10-25-12-7-5-4-6-8-12/h4-8,11,22H,3,9-10H2,1-2H3,(H,19,23,24).
What are the key properties of 8-ethylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione?
8-ethylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione has a molecular weight of 376.44 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 3107951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).