1-phenyl-7,9-dihydro-3H-purine-2,6,8-trione

C11H8N4O3 — CID 70117113

IUPAC1-phenyl-7,9-dihydro-3H-purine-2,6,8-trione
SMILESO=c1[nH]c2[nH]c(=O)n(-c3ccccc3)c(=O)c2[nH]1
InChIInChI=1S/C11H8N4O3/c16-9-7-8(13-10(17)12-7)14-11(18)15(9)6-4-2-1-3-5-6/h1-5H,(H,14,18)(H2,12,13,17)
InChIKeyMPKRXENUURLWTO-UHFFFAOYSA-N
MW244.21 g/mol
LogP-0.30
Rot. Bonds1

About 1-phenyl-7,9-dihydro-3H-purine-2,6,8-trione

1-phenyl-7,9-dihydro-3H-purine-2,6,8-trione (PubChem CID 70117113) has the molecular formula C11H8N4O3 and a molecular weight of 244.21 g/mol. Its IUPAC name is 1-phenyl-7,9-dihydro-3H-purine-2,6,8-trione.

Molecular Properties

Compound Name1-phenyl-7,9-dihydro-3H-purine-2,6,8-trione
PubChem CID70117113
Molecular FormulaC11H8N4O3
Molecular Weight244.21 g/mol
Exact Mass244.06
IUPAC Name1-phenyl-7,9-dihydro-3H-purine-2,6,8-trione
SMILESO=c1[nH]c2[nH]c(=O)n(-c3ccccc3)c(=O)c2[nH]1
InChIInChI=1S/C11H8N4O3/c16-9-7-8(13-10(17)12-7)14-11(18)15(9)6-4-2-1-3-5-6/h1-5H,(H,14,18)(H2,12,13,17)
InChIKeyMPKRXENUURLWTO-UHFFFAOYSA-N
XLogP-0.30
TPSA103.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-phenyl-7,9-dihydro-3H-purine-2,6,8-trione 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-phenyl-7,9-dihydro-3H-purine-2,6,8-trione?
The IUPAC name of 1-phenyl-7,9-dihydro-3H-purine-2,6,8-trione (CID 70117113) is 1-phenyl-7,9-dihydro-3H-purine-2,6,8-trione.
What is the SMILES notation for 1-phenyl-7,9-dihydro-3H-purine-2,6,8-trione?
The canonical SMILES for 1-phenyl-7,9-dihydro-3H-purine-2,6,8-trione is O=c1[nH]c2[nH]c(=O)n(-c3ccccc3)c(=O)c2[nH]1.
What is the InChIKey of 1-phenyl-7,9-dihydro-3H-purine-2,6,8-trione?
The InChIKey is MPKRXENUURLWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O3/c16-9-7-8(13-10(17)12-7)14-11(18)15(9)6-4-2-1-3-5-6/h1-5H,(H,14,18)(H2,12,13,17).
What are the key properties of 1-phenyl-7,9-dihydro-3H-purine-2,6,8-trione?
1-phenyl-7,9-dihydro-3H-purine-2,6,8-trione has a molecular weight of 244.21 g/mol, XLogP of -0.30, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-7,9-dihydro-3H-purine-2,6,8-trione is sourced from PubChem (CID 70117113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).