2-iodo-7H-purin-9-ium-6-amine

C5H5IN5+ — CID 173096138

IUPAC2-iodo-7H-purin-9-ium-6-amine
SMILESNc1nc(I)nc2[nH+]c[nH]c12
InChIInChI=1S/C5H4IN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11)/p+1
InChIKeyHNVWCTKMOZAOJT-UHFFFAOYSA-O
MW262.03 g/mol
LogP-0.04
Rot. Bonds

About 2-iodo-7H-purin-9-ium-6-amine

2-iodo-7H-purin-9-ium-6-amine (PubChem CID 173096138) has the molecular formula C5H5IN5+ and a molecular weight of 262.03 g/mol. Its IUPAC name is 2-iodo-7H-purin-9-ium-6-amine.

Molecular Properties

Compound Name2-iodo-7H-purin-9-ium-6-amine
PubChem CID173096138
Molecular FormulaC5H5IN5+
Molecular Weight262.03 g/mol
Exact Mass261.96
IUPAC Name2-iodo-7H-purin-9-ium-6-amine
SMILESNc1nc(I)nc2[nH+]c[nH]c12
InChIInChI=1S/C5H4IN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11)/p+1
InChIKeyHNVWCTKMOZAOJT-UHFFFAOYSA-O
XLogP-0.04
TPSA81.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.03
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-7H-purin-9-ium-6-amine?
The IUPAC name of 2-iodo-7H-purin-9-ium-6-amine (CID 173096138) is 2-iodo-7H-purin-9-ium-6-amine.
What is the SMILES notation for 2-iodo-7H-purin-9-ium-6-amine?
The canonical SMILES for 2-iodo-7H-purin-9-ium-6-amine is Nc1nc(I)nc2[nH+]c[nH]c12.
What is the InChIKey of 2-iodo-7H-purin-9-ium-6-amine?
The InChIKey is HNVWCTKMOZAOJT-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H4IN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11)/p+1.
What are the key properties of 2-iodo-7H-purin-9-ium-6-amine?
2-iodo-7H-purin-9-ium-6-amine has a molecular weight of 262.03 g/mol, XLogP of -0.04, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-7H-purin-9-ium-6-amine is sourced from PubChem (CID 173096138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).