3,7-dihydropurin-6-one

C5H4N4O — CID 790

IUPAC3,7-dihydropurin-6-one
SMILESO=c1nc[nH]c2nc[nH]c12
InChIInChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
InChIKeyFDGQSTZJBFJUBT-UHFFFAOYSA-N
MW136.11 g/mol
LogP-0.35
Rot. Bonds

About 3,7-dihydropurin-6-one

3,7-dihydropurin-6-one (PubChem CID 790) has the molecular formula C5H4N4O and a molecular weight of 136.11 g/mol. Its IUPAC name is 3,7-dihydropurin-6-one.

Molecular Properties

Compound Name3,7-dihydropurin-6-one
PubChem CID790
Molecular FormulaC5H4N4O
Molecular Weight136.11 g/mol
Exact Mass136.04
IUPAC Name3,7-dihydropurin-6-one
SMILESO=c1nc[nH]c2nc[nH]c12
InChIInChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
InChIKeyFDGQSTZJBFJUBT-UHFFFAOYSA-N
XLogP-0.35
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.11
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,7-dihydropurin-6-one?
The IUPAC name of 3,7-dihydropurin-6-one (CID 790) is 3,7-dihydropurin-6-one.
What is the SMILES notation for 3,7-dihydropurin-6-one?
The canonical SMILES for 3,7-dihydropurin-6-one is O=c1nc[nH]c2nc[nH]c12.
What is the InChIKey of 3,7-dihydropurin-6-one?
The InChIKey is FDGQSTZJBFJUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10).
What are the key properties of 3,7-dihydropurin-6-one?
3,7-dihydropurin-6-one has a molecular weight of 136.11 g/mol, XLogP of -0.35, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dihydropurin-6-one is sourced from PubChem (CID 790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).