3-(fluoromethyl)-7H-purin-3-ium-6-amine

C6H7FN5+ — CID 90923326

IUPAC3-(fluoromethyl)-7H-purin-3-ium-6-amine
SMILESNc1nc[n+](CF)c2nc[nH]c12
InChIInChI=1S/C6H6FN5/c7-1-12-3-11-5(8)4-6(12)10-2-9-4/h2-3H,1H2,(H2,8,9,10)/p+1
InChIKeyQZLDEDMRCJJRMO-UHFFFAOYSA-O
MW168.16 g/mol
LogP-0.25
Rot. Bonds1

About 3-(fluoromethyl)-7H-purin-3-ium-6-amine

3-(fluoromethyl)-7H-purin-3-ium-6-amine (PubChem CID 90923326) has the molecular formula C6H7FN5+ and a molecular weight of 168.16 g/mol. Its IUPAC name is 3-(fluoromethyl)-7H-purin-3-ium-6-amine.

Molecular Properties

Compound Name3-(fluoromethyl)-7H-purin-3-ium-6-amine
PubChem CID90923326
Molecular FormulaC6H7FN5+
Molecular Weight168.16 g/mol
Exact Mass168.07
IUPAC Name3-(fluoromethyl)-7H-purin-3-ium-6-amine
SMILESNc1nc[n+](CF)c2nc[nH]c12
InChIInChI=1S/C6H6FN5/c7-1-12-3-11-5(8)4-6(12)10-2-9-4/h2-3H,1H2,(H2,8,9,10)/p+1
InChIKeyQZLDEDMRCJJRMO-UHFFFAOYSA-O
XLogP-0.25
TPSA71.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.16
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-methylbut-2-enyl)-7H-purin-3-ium-6-amine chloride
CID 135502812
3-(6-amino-7H-purin-3-ium-3-yl)propane-1-sulfonate
CID 10956208
3-[3-[(3S)-oxolan-3-yl]propyl]-7H-purin-3-ium-6-amine
CID 155289183
3-[(6-fluoro-1-phenylbenzimidazol-2-yl)methyl]-7H-purin-3-ium-6-amine
CID 123372473
(2R,3R,4S,5R)-5-(6-amino-2-chloro-7H-purin-3-ium-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 58623724
7H-purin-6-amine;hydrochloride
CID 169432832
CID 67796265
CID 67796265
dicopper;dioxidanium;tetrakis(7H-purin-6-amine)
CID 5231973
2-(6-amino-7H-purin-9-ium-9-yl)-N-hydroxyacetamide
CID 135442244
7H-purin-3-ium-6-amine bromide
CID 172829786
methanol;7H-purin-6-amine
CID 67194832
6-(2,2-difluoroethoxy)-7H-purin-2-amine
CID 114787974

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-7H-purin-3-ium-6-amine?
The IUPAC name of 3-(fluoromethyl)-7H-purin-3-ium-6-amine (CID 90923326) is 3-(fluoromethyl)-7H-purin-3-ium-6-amine.
What is the SMILES notation for 3-(fluoromethyl)-7H-purin-3-ium-6-amine?
The canonical SMILES for 3-(fluoromethyl)-7H-purin-3-ium-6-amine is Nc1nc[n+](CF)c2nc[nH]c12.
What is the InChIKey of 3-(fluoromethyl)-7H-purin-3-ium-6-amine?
The InChIKey is QZLDEDMRCJJRMO-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H6FN5/c7-1-12-3-11-5(8)4-6(12)10-2-9-4/h2-3H,1H2,(H2,8,9,10)/p+1.
What are the key properties of 3-(fluoromethyl)-7H-purin-3-ium-6-amine?
3-(fluoromethyl)-7H-purin-3-ium-6-amine has a molecular weight of 168.16 g/mol, XLogP of -0.25, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-7H-purin-3-ium-6-amine is sourced from PubChem (CID 90923326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).