1-ethyl-3-hydroxypurin-2-one

C7H8N4O2 — CID 88514798

IUPAC1-ethyl-3-hydroxypurin-2-one
SMILESCCn1cc2ncnc-2n(O)c1=O
InChIInChI=1S/C7H8N4O2/c1-2-10-3-5-6(9-4-8-5)11(13)7(10)12/h3-4,13H,2H2,1H3
InChIKeyPUDVLRLUDPEEOC-UHFFFAOYSA-N
MW180.17 g/mol
LogP-0.20
Rot. Bonds1

About 1-ethyl-3-hydroxypurin-2-one

1-ethyl-3-hydroxypurin-2-one (PubChem CID 88514798) has the molecular formula C7H8N4O2 and a molecular weight of 180.17 g/mol. Its IUPAC name is 1-ethyl-3-hydroxypurin-2-one.

Molecular Properties

Compound Name1-ethyl-3-hydroxypurin-2-one
PubChem CID88514798
Molecular FormulaC7H8N4O2
Molecular Weight180.17 g/mol
Exact Mass180.06
IUPAC Name1-ethyl-3-hydroxypurin-2-one
SMILESCCn1cc2ncnc-2n(O)c1=O
InChIInChI=1S/C7H8N4O2/c1-2-10-3-5-6(9-4-8-5)11(13)7(10)12/h3-4,13H,2H2,1H3
InChIKeyPUDVLRLUDPEEOC-UHFFFAOYSA-N
XLogP-0.20
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-hydroxypurin-2-one?
The IUPAC name of 1-ethyl-3-hydroxypurin-2-one (CID 88514798) is 1-ethyl-3-hydroxypurin-2-one.
What is the SMILES notation for 1-ethyl-3-hydroxypurin-2-one?
The canonical SMILES for 1-ethyl-3-hydroxypurin-2-one is CCn1cc2ncnc-2n(O)c1=O.
What is the InChIKey of 1-ethyl-3-hydroxypurin-2-one?
The InChIKey is PUDVLRLUDPEEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O2/c1-2-10-3-5-6(9-4-8-5)11(13)7(10)12/h3-4,13H,2H2,1H3.
What are the key properties of 1-ethyl-3-hydroxypurin-2-one?
1-ethyl-3-hydroxypurin-2-one has a molecular weight of 180.17 g/mol, XLogP of -0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-hydroxypurin-2-one is sourced from PubChem (CID 88514798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).