1,7-dibenzyl-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione

C22H22N4O3S — CID 3106064

IUPAC1,7-dibenzyl-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(SCCO)n2Cc1ccccc1
InChIInChI=1S/C22H22N4O3S/c1-24-19-18(20(28)26(22(24)29)15-17-10-6-3-7-11-17)25(21(23-19)30-13-12-27)14-16-8-4-2-5-9-16/h2-11,27H,12-15H2,1H3
InChIKeyVTFCZAWGUWVLNZ-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.08
Rot. Bonds7

About 1,7-dibenzyl-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione

1,7-dibenzyl-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione (PubChem CID 3106064) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 1,7-dibenzyl-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name1,7-dibenzyl-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione
PubChem CID3106064
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name1,7-dibenzyl-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(SCCO)n2Cc1ccccc1
InChIInChI=1S/C22H22N4O3S/c1-24-19-18(20(28)26(22(24)29)15-17-10-6-3-7-11-17)25(21(23-19)30-13-12-27)14-16-8-4-2-5-9-16/h2-11,27H,12-15H2,1H3
InChIKeyVTFCZAWGUWVLNZ-UHFFFAOYSA-N
XLogP2.08
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,7-dibenzyl-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione?
The IUPAC name of 1,7-dibenzyl-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione (CID 3106064) is 1,7-dibenzyl-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 1,7-dibenzyl-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 1,7-dibenzyl-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione is Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(SCCO)n2Cc1ccccc1.
What is the InChIKey of 1,7-dibenzyl-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione?
The InChIKey is VTFCZAWGUWVLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-24-19-18(20(28)26(22(24)29)15-17-10-6-3-7-11-17)25(21(23-19)30-13-12-27)14-16-8-4-2-5-9-16/h2-11,27H,12-15H2,1H3.
What are the key properties of 1,7-dibenzyl-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione?
1,7-dibenzyl-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione has a molecular weight of 422.51 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dibenzyl-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 3106064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).