1,2,5,9-tetrahydropurin-6-one

C5H6N4O — CID 134146988

IUPAC1,2,5,9-tetrahydropurin-6-one
SMILESO=C1NCN=C2NC=NC12
InChIInChI=1S/C5H6N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1,3H,2H2,(H,9,10)(H,6,7,8)
InChIKeyGOWAEHNMGNTMPX-UHFFFAOYSA-N
MW138.13 g/mol
LogP-1.53
Rot. Bonds

About 1,2,5,9-tetrahydropurin-6-one

1,2,5,9-tetrahydropurin-6-one (PubChem CID 134146988) has the molecular formula C5H6N4O and a molecular weight of 138.13 g/mol. Its IUPAC name is 1,2,5,9-tetrahydropurin-6-one.

Molecular Properties

Compound Name1,2,5,9-tetrahydropurin-6-one
PubChem CID134146988
Molecular FormulaC5H6N4O
Molecular Weight138.13 g/mol
Exact Mass138.05
IUPAC Name1,2,5,9-tetrahydropurin-6-one
SMILESO=C1NCN=C2NC=NC12
InChIInChI=1S/C5H6N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1,3H,2H2,(H,9,10)(H,6,7,8)
InChIKeyGOWAEHNMGNTMPX-UHFFFAOYSA-N
XLogP-1.53
TPSA65.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.13
LogP ≤ 5-1.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2,5,9-tetrahydropurin-6-one?
The IUPAC name of 1,2,5,9-tetrahydropurin-6-one (CID 134146988) is 1,2,5,9-tetrahydropurin-6-one.
What is the SMILES notation for 1,2,5,9-tetrahydropurin-6-one?
The canonical SMILES for 1,2,5,9-tetrahydropurin-6-one is O=C1NCN=C2NC=NC12.
What is the InChIKey of 1,2,5,9-tetrahydropurin-6-one?
The InChIKey is GOWAEHNMGNTMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1,3H,2H2,(H,9,10)(H,6,7,8).
What are the key properties of 1,2,5,9-tetrahydropurin-6-one?
1,2,5,9-tetrahydropurin-6-one has a molecular weight of 138.13 g/mol, XLogP of -1.53, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5,9-tetrahydropurin-6-one is sourced from PubChem (CID 134146988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).