4,5-dihydropurino[7,8-a]imidazole-1,3-dione

C7H5N5O2 — CID 67119876

IUPAC4,5-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESO=c1[nH]c(=O)c2c([nH]1)[nH]c1nccn12
InChIInChI=1S/C7H5N5O2/c13-5-3-4(10-7(14)11-5)9-6-8-1-2-12(3)6/h1-2H,(H3,8,9,10,11,13,14)
InChIKeyFMDRZKHMKQAFMP-UHFFFAOYSA-N
MW191.15 g/mol
LogP-0.81
Rot. Bonds

About 4,5-dihydropurino[7,8-a]imidazole-1,3-dione

4,5-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 67119876) has the molecular formula C7H5N5O2 and a molecular weight of 191.15 g/mol. Its IUPAC name is 4,5-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name4,5-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID67119876
Molecular FormulaC7H5N5O2
Molecular Weight191.15 g/mol
Exact Mass191.04
IUPAC Name4,5-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESO=c1[nH]c(=O)c2c([nH]1)[nH]c1nccn12
InChIInChI=1S/C7H5N5O2/c13-5-3-4(10-7(14)11-5)9-6-8-1-2-12(3)6/h1-2H,(H3,8,9,10,11,13,14)
InChIKeyFMDRZKHMKQAFMP-UHFFFAOYSA-N
XLogP-0.81
TPSA98.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.15
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 4,5-dihydropurino[7,8-a]imidazole-1,3-dione (CID 67119876) is 4,5-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 4,5-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 4,5-dihydropurino[7,8-a]imidazole-1,3-dione is O=c1[nH]c(=O)c2c([nH]1)[nH]c1nccn12.
What is the InChIKey of 4,5-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is FMDRZKHMKQAFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N5O2/c13-5-3-4(10-7(14)11-5)9-6-8-1-2-12(3)6/h1-2H,(H3,8,9,10,11,13,14).
What are the key properties of 4,5-dihydropurino[7,8-a]imidazole-1,3-dione?
4,5-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 191.15 g/mol, XLogP of -0.81, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 67119876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).