3-benzyl-7-(2-methoxyethyl)purine-2,6-dione

C15H16N4O3 — CID 3870176

IUPAC3-benzyl-7-(2-methoxyethyl)purine-2,6-dione
SMILESCOCCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C15H16N4O3/c1-22-8-7-18-10-16-13-12(18)14(20)17-15(21)19(13)9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,17,20,21)
InChIKeyWTJNCOHQJXIYHQ-UHFFFAOYSA-N
MW300.32 g/mol
LogP0.58
Rot. Bonds5

About 3-benzyl-7-(2-methoxyethyl)purine-2,6-dione

3-benzyl-7-(2-methoxyethyl)purine-2,6-dione (PubChem CID 3870176) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 3-benzyl-7-(2-methoxyethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-(2-methoxyethyl)purine-2,6-dione
PubChem CID3870176
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name3-benzyl-7-(2-methoxyethyl)purine-2,6-dione
SMILESCOCCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C15H16N4O3/c1-22-8-7-18-10-16-13-12(18)14(20)17-15(21)19(13)9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,17,20,21)
InChIKeyWTJNCOHQJXIYHQ-UHFFFAOYSA-N
XLogP0.58
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-(2-methoxyethyl)purine-2,6-dione?
The IUPAC name of 3-benzyl-7-(2-methoxyethyl)purine-2,6-dione (CID 3870176) is 3-benzyl-7-(2-methoxyethyl)purine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-(2-methoxyethyl)purine-2,6-dione?
The canonical SMILES for 3-benzyl-7-(2-methoxyethyl)purine-2,6-dione is COCCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-(2-methoxyethyl)purine-2,6-dione?
The InChIKey is WTJNCOHQJXIYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-22-8-7-18-10-16-13-12(18)14(20)17-15(21)19(13)9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,17,20,21).
What are the key properties of 3-benzyl-7-(2-methoxyethyl)purine-2,6-dione?
3-benzyl-7-(2-methoxyethyl)purine-2,6-dione has a molecular weight of 300.32 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-(2-methoxyethyl)purine-2,6-dione is sourced from PubChem (CID 3870176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).