4,9-dihydro-3H-purine-2,6,8-trione

C5H4N4O3 — CID 5315130

IUPAC4,9-dihydro-3H-purine-2,6,8-trione
SMILESO=C1N=C2C(=O)NC(=O)NC2N1
InChIInChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h2H,(H,7,11)(H2,8,9,10,12)
InChIKeyWUULEPWXSYAKLV-UHFFFAOYSA-N
MW168.11 g/mol
LogP-1.68
Rot. Bonds

About 4,9-dihydro-3H-purine-2,6,8-trione

4,9-dihydro-3H-purine-2,6,8-trione (PubChem CID 5315130) has the molecular formula C5H4N4O3 and a molecular weight of 168.11 g/mol. Its IUPAC name is 4,9-dihydro-3H-purine-2,6,8-trione.

Molecular Properties

Compound Name4,9-dihydro-3H-purine-2,6,8-trione
PubChem CID5315130
Molecular FormulaC5H4N4O3
Molecular Weight168.11 g/mol
Exact Mass168.03
IUPAC Name4,9-dihydro-3H-purine-2,6,8-trione
SMILESO=C1N=C2C(=O)NC(=O)NC2N1
InChIInChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h2H,(H,7,11)(H2,8,9,10,12)
InChIKeyWUULEPWXSYAKLV-UHFFFAOYSA-N
XLogP-1.68
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.11
LogP ≤ 5-1.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,9-dihydro-3H-purine-2,6,8-trione?
The IUPAC name of 4,9-dihydro-3H-purine-2,6,8-trione (CID 5315130) is 4,9-dihydro-3H-purine-2,6,8-trione.
What is the SMILES notation for 4,9-dihydro-3H-purine-2,6,8-trione?
The canonical SMILES for 4,9-dihydro-3H-purine-2,6,8-trione is O=C1N=C2C(=O)NC(=O)NC2N1.
What is the InChIKey of 4,9-dihydro-3H-purine-2,6,8-trione?
The InChIKey is WUULEPWXSYAKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h2H,(H,7,11)(H2,8,9,10,12).
What are the key properties of 4,9-dihydro-3H-purine-2,6,8-trione?
4,9-dihydro-3H-purine-2,6,8-trione has a molecular weight of 168.11 g/mol, XLogP of -1.68, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dihydro-3H-purine-2,6,8-trione is sourced from PubChem (CID 5315130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).