4,5,7,9-tetrahydro-3H-purine-2,6,8-trione

C5H6N4O3 — CID 15773209

IUPAC4,5,7,9-tetrahydro-3H-purine-2,6,8-trione
SMILESO=C1NC(=O)C2NC(=O)NC2N1
InChIInChI=1S/C5H6N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h1-2H,(H2,6,7,11)(H2,8,9,10,12)
InChIKeyTVWHNULVHGKJHS-UHFFFAOYSA-N
MW170.13 g/mol
LogP-2.17
Rot. Bonds

About 4,5,7,9-tetrahydro-3H-purine-2,6,8-trione

4,5,7,9-tetrahydro-3H-purine-2,6,8-trione (PubChem CID 15773209) has the molecular formula C5H6N4O3 and a molecular weight of 170.13 g/mol. Its IUPAC name is 4,5,7,9-tetrahydro-3H-purine-2,6,8-trione.

Molecular Properties

Compound Name4,5,7,9-tetrahydro-3H-purine-2,6,8-trione
PubChem CID15773209
Molecular FormulaC5H6N4O3
Molecular Weight170.13 g/mol
Exact Mass170.04
IUPAC Name4,5,7,9-tetrahydro-3H-purine-2,6,8-trione
SMILESO=C1NC(=O)C2NC(=O)NC2N1
InChIInChI=1S/C5H6N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h1-2H,(H2,6,7,11)(H2,8,9,10,12)
InChIKeyTVWHNULVHGKJHS-UHFFFAOYSA-N
XLogP-2.17
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 5-2.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5,7,9-tetrahydro-3H-purine-2,6,8-trione?
The IUPAC name of 4,5,7,9-tetrahydro-3H-purine-2,6,8-trione (CID 15773209) is 4,5,7,9-tetrahydro-3H-purine-2,6,8-trione.
What is the SMILES notation for 4,5,7,9-tetrahydro-3H-purine-2,6,8-trione?
The canonical SMILES for 4,5,7,9-tetrahydro-3H-purine-2,6,8-trione is O=C1NC(=O)C2NC(=O)NC2N1.
What is the InChIKey of 4,5,7,9-tetrahydro-3H-purine-2,6,8-trione?
The InChIKey is TVWHNULVHGKJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h1-2H,(H2,6,7,11)(H2,8,9,10,12).
What are the key properties of 4,5,7,9-tetrahydro-3H-purine-2,6,8-trione?
4,5,7,9-tetrahydro-3H-purine-2,6,8-trione has a molecular weight of 170.13 g/mol, XLogP of -2.17, 0 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7,9-tetrahydro-3H-purine-2,6,8-trione is sourced from PubChem (CID 15773209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).