9-ethyl-1H-purin-6-one

C7H8N4O — CID 135421831

IUPAC9-ethyl-1H-purin-6-one
SMILESCCn1cnc2c(=O)[nH]cnc21
InChIInChI=1S/C7H8N4O/c1-2-11-4-10-5-6(11)8-3-9-7(5)12/h3-4H,2H2,1H3,(H,8,9,12)
InChIKeyCOBZZWPZKRRPEN-UHFFFAOYSA-N
MW164.17 g/mol
LogP0.14
Rot. Bonds1

About 9-ethyl-1H-purin-6-one

9-ethyl-1H-purin-6-one (PubChem CID 135421831) has the molecular formula C7H8N4O and a molecular weight of 164.17 g/mol. Its IUPAC name is 9-ethyl-1H-purin-6-one.

Molecular Properties

Compound Name9-ethyl-1H-purin-6-one
PubChem CID135421831
Molecular FormulaC7H8N4O
Molecular Weight164.17 g/mol
Exact Mass164.07
IUPAC Name9-ethyl-1H-purin-6-one
SMILESCCn1cnc2c(=O)[nH]cnc21
InChIInChI=1S/C7H8N4O/c1-2-11-4-10-5-6(11)8-3-9-7(5)12/h3-4H,2H2,1H3,(H,8,9,12)
InChIKeyCOBZZWPZKRRPEN-UHFFFAOYSA-N
XLogP0.14
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.17
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-1H-purin-6-one?
The IUPAC name of 9-ethyl-1H-purin-6-one (CID 135421831) is 9-ethyl-1H-purin-6-one.
What is the SMILES notation for 9-ethyl-1H-purin-6-one?
The canonical SMILES for 9-ethyl-1H-purin-6-one is CCn1cnc2c(=O)[nH]cnc21.
What is the InChIKey of 9-ethyl-1H-purin-6-one?
The InChIKey is COBZZWPZKRRPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O/c1-2-11-4-10-5-6(11)8-3-9-7(5)12/h3-4H,2H2,1H3,(H,8,9,12).
What are the key properties of 9-ethyl-1H-purin-6-one?
9-ethyl-1H-purin-6-one has a molecular weight of 164.17 g/mol, XLogP of 0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-1H-purin-6-one is sourced from PubChem (CID 135421831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).