8-iodo-1,5-dihydropurin-6-one

C5H3IN4O — CID 135747550

IUPAC8-iodo-1,5-dihydropurin-6-one
SMILESO=C1NC=NC2=NC(I)=NC12
InChIInChI=1S/C5H3IN4O/c6-5-9-2-3(10-5)7-1-8-4(2)11/h1-2H,(H,7,8,9,10,11)
InChIKeyGLGZVZJFZWSDHR-UHFFFAOYSA-N
MW262.01 g/mol
LogP-0.28
Rot. Bonds

About 8-iodo-1,5-dihydropurin-6-one

8-iodo-1,5-dihydropurin-6-one (PubChem CID 135747550) has the molecular formula C5H3IN4O and a molecular weight of 262.01 g/mol. Its IUPAC name is 8-iodo-1,5-dihydropurin-6-one.

Molecular Properties

Compound Name8-iodo-1,5-dihydropurin-6-one
PubChem CID135747550
Molecular FormulaC5H3IN4O
Molecular Weight262.01 g/mol
Exact Mass261.94
IUPAC Name8-iodo-1,5-dihydropurin-6-one
SMILESO=C1NC=NC2=NC(I)=NC12
InChIInChI=1S/C5H3IN4O/c6-5-9-2-3(10-5)7-1-8-4(2)11/h1-2H,(H,7,8,9,10,11)
InChIKeyGLGZVZJFZWSDHR-UHFFFAOYSA-N
XLogP-0.28
TPSA66.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.01
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-iodo-1,5-dihydropurin-6-one?
The IUPAC name of 8-iodo-1,5-dihydropurin-6-one (CID 135747550) is 8-iodo-1,5-dihydropurin-6-one.
What is the SMILES notation for 8-iodo-1,5-dihydropurin-6-one?
The canonical SMILES for 8-iodo-1,5-dihydropurin-6-one is O=C1NC=NC2=NC(I)=NC12.
What is the InChIKey of 8-iodo-1,5-dihydropurin-6-one?
The InChIKey is GLGZVZJFZWSDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3IN4O/c6-5-9-2-3(10-5)7-1-8-4(2)11/h1-2H,(H,7,8,9,10,11).
What are the key properties of 8-iodo-1,5-dihydropurin-6-one?
8-iodo-1,5-dihydropurin-6-one has a molecular weight of 262.01 g/mol, XLogP of -0.28, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-iodo-1,5-dihydropurin-6-one is sourced from PubChem (CID 135747550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).