3,7,8,9-tetrahydropurin-2-one

C5H6N4O — CID 56628303

IUPAC3,7,8,9-tetrahydropurin-2-one
SMILESO=c1ncc2c([nH]1)NCN2
InChIInChI=1S/C5H6N4O/c10-5-6-1-3-4(9-5)8-2-7-3/h1,7H,2H2,(H2,6,8,9,10)
InChIKeyKBTIKGLWVWLUFI-UHFFFAOYSA-N
MW138.13 g/mol
LogP-0.44
Rot. Bonds

About 3,7,8,9-tetrahydropurin-2-one

3,7,8,9-tetrahydropurin-2-one (PubChem CID 56628303) has the molecular formula C5H6N4O and a molecular weight of 138.13 g/mol. Its IUPAC name is 3,7,8,9-tetrahydropurin-2-one.

Molecular Properties

Compound Name3,7,8,9-tetrahydropurin-2-one
PubChem CID56628303
Molecular FormulaC5H6N4O
Molecular Weight138.13 g/mol
Exact Mass138.05
IUPAC Name3,7,8,9-tetrahydropurin-2-one
SMILESO=c1ncc2c([nH]1)NCN2
InChIInChI=1S/C5H6N4O/c10-5-6-1-3-4(9-5)8-2-7-3/h1,7H,2H2,(H2,6,8,9,10)
InChIKeyKBTIKGLWVWLUFI-UHFFFAOYSA-N
XLogP-0.44
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.13
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,7,8,9-tetrahydropurin-2-one?
The IUPAC name of 3,7,8,9-tetrahydropurin-2-one (CID 56628303) is 3,7,8,9-tetrahydropurin-2-one.
What is the SMILES notation for 3,7,8,9-tetrahydropurin-2-one?
The canonical SMILES for 3,7,8,9-tetrahydropurin-2-one is O=c1ncc2c([nH]1)NCN2.
What is the InChIKey of 3,7,8,9-tetrahydropurin-2-one?
The InChIKey is KBTIKGLWVWLUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4O/c10-5-6-1-3-4(9-5)8-2-7-3/h1,7H,2H2,(H2,6,8,9,10).
What are the key properties of 3,7,8,9-tetrahydropurin-2-one?
3,7,8,9-tetrahydropurin-2-one has a molecular weight of 138.13 g/mol, XLogP of -0.44, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,8,9-tetrahydropurin-2-one is sourced from PubChem (CID 56628303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).