3,8-dihydropurine-2,6-dione

C5H4N4O2 — CID 68891898

IUPAC3,8-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2c([nH]1)=NCN=2
InChIInChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H2,(H2,7,8,9,10,11)
InChIKeyCFIODUDBMFKTQQ-UHFFFAOYSA-N
MW152.11 g/mol
LogP-2.73
Rot. Bonds

About 3,8-dihydropurine-2,6-dione

3,8-dihydropurine-2,6-dione (PubChem CID 68891898) has the molecular formula C5H4N4O2 and a molecular weight of 152.11 g/mol. Its IUPAC name is 3,8-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3,8-dihydropurine-2,6-dione
PubChem CID68891898
Molecular FormulaC5H4N4O2
Molecular Weight152.11 g/mol
Exact Mass152.03
IUPAC Name3,8-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2c([nH]1)=NCN=2
InChIInChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H2,(H2,7,8,9,10,11)
InChIKeyCFIODUDBMFKTQQ-UHFFFAOYSA-N
XLogP-2.73
TPSA90.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.11
LogP ≤ 5-2.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,8-dihydropurine-2,6-dione?
The IUPAC name of 3,8-dihydropurine-2,6-dione (CID 68891898) is 3,8-dihydropurine-2,6-dione.
What is the SMILES notation for 3,8-dihydropurine-2,6-dione?
The canonical SMILES for 3,8-dihydropurine-2,6-dione is O=c1[nH]c(=O)c2c([nH]1)=NCN=2.
What is the InChIKey of 3,8-dihydropurine-2,6-dione?
The InChIKey is CFIODUDBMFKTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H2,(H2,7,8,9,10,11).
What are the key properties of 3,8-dihydropurine-2,6-dione?
3,8-dihydropurine-2,6-dione has a molecular weight of 152.11 g/mol, XLogP of -2.73, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dihydropurine-2,6-dione is sourced from PubChem (CID 68891898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).