7-iodo-1H-purin-6-one

C5H3IN4O — CID 175230449

IUPAC7-iodo-1H-purin-6-one
SMILESO=c1[nH]cnc2ncn(I)c12
InChIInChI=1S/C5H3IN4O/c6-10-2-9-4-3(10)5(11)8-1-7-4/h1-2H,(H,7,8,11)
InChIKeyZMJQXJYWPDJHKN-UHFFFAOYSA-N
MW262.01 g/mol
LogP0.32
Rot. Bonds

About 7-iodo-1H-purin-6-one

7-iodo-1H-purin-6-one (PubChem CID 175230449) has the molecular formula C5H3IN4O and a molecular weight of 262.01 g/mol. Its IUPAC name is 7-iodo-1H-purin-6-one.

Molecular Properties

Compound Name7-iodo-1H-purin-6-one
PubChem CID175230449
Molecular FormulaC5H3IN4O
Molecular Weight262.01 g/mol
Exact Mass261.94
IUPAC Name7-iodo-1H-purin-6-one
SMILESO=c1[nH]cnc2ncn(I)c12
InChIInChI=1S/C5H3IN4O/c6-10-2-9-4-3(10)5(11)8-1-7-4/h1-2H,(H,7,8,11)
InChIKeyZMJQXJYWPDJHKN-UHFFFAOYSA-N
XLogP0.32
TPSA63.57 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 ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-iodo-1H-purin-6-one?
The IUPAC name of 7-iodo-1H-purin-6-one (CID 175230449) is 7-iodo-1H-purin-6-one.
What is the SMILES notation for 7-iodo-1H-purin-6-one?
The canonical SMILES for 7-iodo-1H-purin-6-one is O=c1[nH]cnc2ncn(I)c12.
What is the InChIKey of 7-iodo-1H-purin-6-one?
The InChIKey is ZMJQXJYWPDJHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3IN4O/c6-10-2-9-4-3(10)5(11)8-1-7-4/h1-2H,(H,7,8,11).
What are the key properties of 7-iodo-1H-purin-6-one?
7-iodo-1H-purin-6-one has a molecular weight of 262.01 g/mol, XLogP of 0.32, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-1H-purin-6-one is sourced from PubChem (CID 175230449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).