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

C15H16N4O3 — CID 70693292

IUPAC1,3,7-trimethyl-8-(phenoxymethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(COc3ccccc3)n2C)n(C)c1=O
InChIInChI=1S/C15H16N4O3/c1-17-11(9-22-10-7-5-4-6-8-10)16-13-12(17)14(20)19(3)15(21)18(13)2/h4-8H,9H2,1-3H3
InChIKeyZMYAPXMDMKEKHX-UHFFFAOYSA-N
MW300.32 g/mol
LogP0.55
Rot. Bonds3

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

1,3,7-trimethyl-8-(phenoxymethyl)purine-2,6-dione (PubChem CID 70693292) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 1,3,7-trimethyl-8-(phenoxymethyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-8-(phenoxymethyl)purine-2,6-dione
PubChem CID70693292
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name1,3,7-trimethyl-8-(phenoxymethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(COc3ccccc3)n2C)n(C)c1=O
InChIInChI=1S/C15H16N4O3/c1-17-11(9-22-10-7-5-4-6-8-10)16-13-12(17)14(20)19(3)15(21)18(13)2/h4-8H,9H2,1-3H3
InChIKeyZMYAPXMDMKEKHX-UHFFFAOYSA-N
XLogP0.55
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1,3,7-trimethyl-8-(phenoxymethyl)purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-8-(phenoxymethyl)purine-2,6-dione?
The IUPAC name of 1,3,7-trimethyl-8-(phenoxymethyl)purine-2,6-dione (CID 70693292) is 1,3,7-trimethyl-8-(phenoxymethyl)purine-2,6-dione.
What is the SMILES notation for 1,3,7-trimethyl-8-(phenoxymethyl)purine-2,6-dione?
The canonical SMILES for 1,3,7-trimethyl-8-(phenoxymethyl)purine-2,6-dione is Cn1c(=O)c2c(nc(COc3ccccc3)n2C)n(C)c1=O.
What is the InChIKey of 1,3,7-trimethyl-8-(phenoxymethyl)purine-2,6-dione?
The InChIKey is ZMYAPXMDMKEKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-17-11(9-22-10-7-5-4-6-8-10)16-13-12(17)14(20)19(3)15(21)18(13)2/h4-8H,9H2,1-3H3.
What are the key properties of 1,3,7-trimethyl-8-(phenoxymethyl)purine-2,6-dione?
1,3,7-trimethyl-8-(phenoxymethyl)purine-2,6-dione has a molecular weight of 300.32 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-8-(phenoxymethyl)purine-2,6-dione is sourced from PubChem (CID 70693292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).