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

C7H6N4O3 — CID 69453099

IUPAC1-ethenyl-7,9-dihydro-3H-purine-2,6,8-trione
SMILESC=Cn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O
InChIInChI=1S/C7H6N4O3/c1-2-11-5(12)3-4(10-7(11)14)9-6(13)8-3/h2H,1H2,(H,10,14)(H2,8,9,13)
InChIKeyBEYLLOLPRIODNG-UHFFFAOYSA-N
MW194.15 g/mol
LogP-1.19
Rot. Bonds1

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

1-ethenyl-7,9-dihydro-3H-purine-2,6,8-trione (PubChem CID 69453099) has the molecular formula C7H6N4O3 and a molecular weight of 194.15 g/mol. Its IUPAC name is 1-ethenyl-7,9-dihydro-3H-purine-2,6,8-trione.

Molecular Properties

Compound Name1-ethenyl-7,9-dihydro-3H-purine-2,6,8-trione
PubChem CID69453099
Molecular FormulaC7H6N4O3
Molecular Weight194.15 g/mol
Exact Mass194.04
IUPAC Name1-ethenyl-7,9-dihydro-3H-purine-2,6,8-trione
SMILESC=Cn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O
InChIInChI=1S/C7H6N4O3/c1-2-11-5(12)3-4(10-7(11)14)9-6(13)8-3/h2H,1H2,(H,10,14)(H2,8,9,13)
InChIKeyBEYLLOLPRIODNG-UHFFFAOYSA-N
XLogP-1.19
TPSA103.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.15
LogP ≤ 5-1.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-ethenyl-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-ethenyl-7,9-dihydro-3H-purine-2,6,8-trione?
The IUPAC name of 1-ethenyl-7,9-dihydro-3H-purine-2,6,8-trione (CID 69453099) is 1-ethenyl-7,9-dihydro-3H-purine-2,6,8-trione.
What is the SMILES notation for 1-ethenyl-7,9-dihydro-3H-purine-2,6,8-trione?
The canonical SMILES for 1-ethenyl-7,9-dihydro-3H-purine-2,6,8-trione is C=Cn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O.
What is the InChIKey of 1-ethenyl-7,9-dihydro-3H-purine-2,6,8-trione?
The InChIKey is BEYLLOLPRIODNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O3/c1-2-11-5(12)3-4(10-7(11)14)9-6(13)8-3/h2H,1H2,(H,10,14)(H2,8,9,13).
What are the key properties of 1-ethenyl-7,9-dihydro-3H-purine-2,6,8-trione?
1-ethenyl-7,9-dihydro-3H-purine-2,6,8-trione has a molecular weight of 194.15 g/mol, XLogP of -1.19, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-7,9-dihydro-3H-purine-2,6,8-trione is sourced from PubChem (CID 69453099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).