1,3-diethyl-7-methyl-8-(phenoxymethyl)purine-2,6-dione

C17H20N4O3 — CID 74983104

IUPAC1,3-diethyl-7-methyl-8-(phenoxymethyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(COc3ccccc3)n2C)n(CC)c1=O
InChIInChI=1S/C17H20N4O3/c1-4-20-15-14(16(22)21(5-2)17(20)23)19(3)13(18-15)11-24-12-9-7-6-8-10-12/h6-10H,4-5,11H2,1-3H3
InChIKeyFGXCBFLLACDHJB-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.52
Rot. Bonds5

About 1,3-diethyl-7-methyl-8-(phenoxymethyl)purine-2,6-dione

1,3-diethyl-7-methyl-8-(phenoxymethyl)purine-2,6-dione (PubChem CID 74983104) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1,3-diethyl-7-methyl-8-(phenoxymethyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3-diethyl-7-methyl-8-(phenoxymethyl)purine-2,6-dione
PubChem CID74983104
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name1,3-diethyl-7-methyl-8-(phenoxymethyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(COc3ccccc3)n2C)n(CC)c1=O
InChIInChI=1S/C17H20N4O3/c1-4-20-15-14(16(22)21(5-2)17(20)23)19(3)13(18-15)11-24-12-9-7-6-8-10-12/h6-10H,4-5,11H2,1-3H3
InChIKeyFGXCBFLLACDHJB-UHFFFAOYSA-N
XLogP1.52
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-7-methyl-8-(phenoxymethyl)purine-2,6-dione?
The IUPAC name of 1,3-diethyl-7-methyl-8-(phenoxymethyl)purine-2,6-dione (CID 74983104) is 1,3-diethyl-7-methyl-8-(phenoxymethyl)purine-2,6-dione.
What is the SMILES notation for 1,3-diethyl-7-methyl-8-(phenoxymethyl)purine-2,6-dione?
The canonical SMILES for 1,3-diethyl-7-methyl-8-(phenoxymethyl)purine-2,6-dione is CCn1c(=O)c2c(nc(COc3ccccc3)n2C)n(CC)c1=O.
What is the InChIKey of 1,3-diethyl-7-methyl-8-(phenoxymethyl)purine-2,6-dione?
The InChIKey is FGXCBFLLACDHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-4-20-15-14(16(22)21(5-2)17(20)23)19(3)13(18-15)11-24-12-9-7-6-8-10-12/h6-10H,4-5,11H2,1-3H3.
What are the key properties of 1,3-diethyl-7-methyl-8-(phenoxymethyl)purine-2,6-dione?
1,3-diethyl-7-methyl-8-(phenoxymethyl)purine-2,6-dione has a molecular weight of 328.37 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-7-methyl-8-(phenoxymethyl)purine-2,6-dione is sourced from PubChem (CID 74983104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).