8-(2-hydroxyethylsulfanyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione

C11H18N4O4S — CID 73282318

IUPAC8-(2-hydroxyethylsulfanyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCOCCN1C(SCCO)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C11H18N4O4S/c1-14-8-7(9(17)13-10(14)18)15(3-5-19-2)11(12-8)20-6-4-16/h7-8,16H,3-6H2,1-2H3,(H,13,17,18)
InChIKeyBUHWDLPBAAXOTG-UHFFFAOYSA-N
MW302.36 g/mol
LogP-1.09
Rot. Bonds5

About 8-(2-hydroxyethylsulfanyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione

8-(2-hydroxyethylsulfanyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 73282318) has the molecular formula C11H18N4O4S and a molecular weight of 302.36 g/mol. Its IUPAC name is 8-(2-hydroxyethylsulfanyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(2-hydroxyethylsulfanyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID73282318
Molecular FormulaC11H18N4O4S
Molecular Weight302.36 g/mol
Exact Mass302.10
IUPAC Name8-(2-hydroxyethylsulfanyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCOCCN1C(SCCO)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C11H18N4O4S/c1-14-8-7(9(17)13-10(14)18)15(3-5-19-2)11(12-8)20-6-4-16/h7-8,16H,3-6H2,1-2H3,(H,13,17,18)
InChIKeyBUHWDLPBAAXOTG-UHFFFAOYSA-N
XLogP-1.09
TPSA94.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(2-hydroxyethylsulfanyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-(2-hydroxyethylsulfanyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione (CID 73282318) is 8-(2-hydroxyethylsulfanyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(2-hydroxyethylsulfanyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-(2-hydroxyethylsulfanyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione is COCCN1C(SCCO)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-(2-hydroxyethylsulfanyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is BUHWDLPBAAXOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4S/c1-14-8-7(9(17)13-10(14)18)15(3-5-19-2)11(12-8)20-6-4-16/h7-8,16H,3-6H2,1-2H3,(H,13,17,18).
What are the key properties of 8-(2-hydroxyethylsulfanyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
8-(2-hydroxyethylsulfanyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 302.36 g/mol, XLogP of -1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-hydroxyethylsulfanyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 73282318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).