8-(3,4-dimethylphenoxy)-1,3,7-trimethylpurine-2,6-dione

C16H18N4O3 — CID 973904

IUPAC8-(3,4-dimethylphenoxy)-1,3,7-trimethylpurine-2,6-dione
SMILESCc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1C
InChIInChI=1S/C16H18N4O3/c1-9-6-7-11(8-10(9)2)23-15-17-13-12(18(15)3)14(21)20(5)16(22)19(13)4/h6-8H,1-5H3
InChIKeyKQAWICQCCNBHBU-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.38
Rot. Bonds2

About 8-(3,4-dimethylphenoxy)-1,3,7-trimethylpurine-2,6-dione

8-(3,4-dimethylphenoxy)-1,3,7-trimethylpurine-2,6-dione (PubChem CID 973904) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 8-(3,4-dimethylphenoxy)-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3,4-dimethylphenoxy)-1,3,7-trimethylpurine-2,6-dione
PubChem CID973904
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name8-(3,4-dimethylphenoxy)-1,3,7-trimethylpurine-2,6-dione
SMILESCc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1C
InChIInChI=1S/C16H18N4O3/c1-9-6-7-11(8-10(9)2)23-15-17-13-12(18(15)3)14(21)20(5)16(22)19(13)4/h6-8H,1-5H3
InChIKeyKQAWICQCCNBHBU-UHFFFAOYSA-N
XLogP1.38
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-(3,4-dimethylphenoxy)-1,3,7-trimethylpurine-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 8-(3,4-dimethylphenoxy)-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-(3,4-dimethylphenoxy)-1,3,7-trimethylpurine-2,6-dione (CID 973904) is 8-(3,4-dimethylphenoxy)-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-(3,4-dimethylphenoxy)-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-(3,4-dimethylphenoxy)-1,3,7-trimethylpurine-2,6-dione is Cc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1C.
What is the InChIKey of 8-(3,4-dimethylphenoxy)-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is KQAWICQCCNBHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-9-6-7-11(8-10(9)2)23-15-17-13-12(18(15)3)14(21)20(5)16(22)19(13)4/h6-8H,1-5H3.
What are the key properties of 8-(3,4-dimethylphenoxy)-1,3,7-trimethylpurine-2,6-dione?
8-(3,4-dimethylphenoxy)-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 314.35 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dimethylphenoxy)-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 973904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).