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

C5H4IN5O — CID 135747551

IUPAC2-amino-8-iodo-1,5-dihydropurin-6-one
SMILESNC1=NC2=NC(I)=NC2C(=O)N1
InChIInChI=1S/C5H4IN5O/c6-4-8-1-2(9-4)10-5(7)11-3(1)12/h1H,(H3,7,8,9,10,11,12)
InChIKeyBMZKHQGSDZCPHE-UHFFFAOYSA-N
MW277.03 g/mol
LogP-1.00
Rot. Bonds

About 2-amino-8-iodo-1,5-dihydropurin-6-one

2-amino-8-iodo-1,5-dihydropurin-6-one (PubChem CID 135747551) has the molecular formula C5H4IN5O and a molecular weight of 277.03 g/mol. Its IUPAC name is 2-amino-8-iodo-1,5-dihydropurin-6-one.

Molecular Properties

Compound Name2-amino-8-iodo-1,5-dihydropurin-6-one
PubChem CID135747551
Molecular FormulaC5H4IN5O
Molecular Weight277.03 g/mol
Exact Mass276.95
IUPAC Name2-amino-8-iodo-1,5-dihydropurin-6-one
SMILESNC1=NC2=NC(I)=NC2C(=O)N1
InChIInChI=1S/C5H4IN5O/c6-4-8-1-2(9-4)10-5(7)11-3(1)12/h1H,(H3,7,8,9,10,11,12)
InChIKeyBMZKHQGSDZCPHE-UHFFFAOYSA-N
XLogP-1.00
TPSA92.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.03
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-amino-8-iodo-1,5-dihydropurin-6-one?
The IUPAC name of 2-amino-8-iodo-1,5-dihydropurin-6-one (CID 135747551) is 2-amino-8-iodo-1,5-dihydropurin-6-one.
What is the SMILES notation for 2-amino-8-iodo-1,5-dihydropurin-6-one?
The canonical SMILES for 2-amino-8-iodo-1,5-dihydropurin-6-one is NC1=NC2=NC(I)=NC2C(=O)N1.
What is the InChIKey of 2-amino-8-iodo-1,5-dihydropurin-6-one?
The InChIKey is BMZKHQGSDZCPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4IN5O/c6-4-8-1-2(9-4)10-5(7)11-3(1)12/h1H,(H3,7,8,9,10,11,12).
What are the key properties of 2-amino-8-iodo-1,5-dihydropurin-6-one?
2-amino-8-iodo-1,5-dihydropurin-6-one has a molecular weight of 277.03 g/mol, XLogP of -1.00, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-iodo-1,5-dihydropurin-6-one is sourced from PubChem (CID 135747551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).