2-fluorobenzoate;7H-purin-3-ium-6-amine;hydrate

C12H12FN5O3 — CID 139055442

IUPAC2-fluorobenzoate;7H-purin-3-ium-6-amine;hydrate
SMILESNc1nc[nH+]c2nc[nH]c12.O.O=C([O-])c1ccccc1F
InChIInChI=1S/C7H5FO2.C5H5N5.H2O/c8-6-4-2-1-3-5(6)7(9)10;6-4-3-5(9-1-7-3)10-2-8-4;/h1-4H,(H,9,10);1-2H,(H3,6,7,8,9,10);1H2
InChIKeyNWHULRIAFMTWEA-UHFFFAOYSA-N
MW293.26 g/mol
LogP-1.28
Rot. Bonds1

About 2-fluorobenzoate;7H-purin-3-ium-6-amine;hydrate

2-fluorobenzoate;7H-purin-3-ium-6-amine;hydrate (PubChem CID 139055442) has the molecular formula C12H12FN5O3 and a molecular weight of 293.26 g/mol. Its IUPAC name is 2-fluorobenzoate;7H-purin-3-ium-6-amine;hydrate.

Molecular Properties

Compound Name2-fluorobenzoate;7H-purin-3-ium-6-amine;hydrate
PubChem CID139055442
Molecular FormulaC12H12FN5O3
Molecular Weight293.26 g/mol
Exact Mass293.09
IUPAC Name2-fluorobenzoate;7H-purin-3-ium-6-amine;hydrate
SMILESNc1nc[nH+]c2nc[nH]c12.O.O=C([O-])c1ccccc1F
InChIInChI=1S/C7H5FO2.C5H5N5.H2O/c8-6-4-2-1-3-5(6)7(9)10;6-4-3-5(9-1-7-3)10-2-8-4;/h1-4H,(H,9,10);1-2H,(H3,6,7,8,9,10);1H2
InChIKeyNWHULRIAFMTWEA-UHFFFAOYSA-N
XLogP-1.28
TPSA153.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluorobenzoate;7H-purin-3-ium-6-amine;hydrate?
The IUPAC name of 2-fluorobenzoate;7H-purin-3-ium-6-amine;hydrate (CID 139055442) is 2-fluorobenzoate;7H-purin-3-ium-6-amine;hydrate.
What is the SMILES notation for 2-fluorobenzoate;7H-purin-3-ium-6-amine;hydrate?
The canonical SMILES for 2-fluorobenzoate;7H-purin-3-ium-6-amine;hydrate is Nc1nc[nH+]c2nc[nH]c12.O.O=C([O-])c1ccccc1F.
What is the InChIKey of 2-fluorobenzoate;7H-purin-3-ium-6-amine;hydrate?
The InChIKey is NWHULRIAFMTWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FO2.C5H5N5.H2O/c8-6-4-2-1-3-5(6)7(9)10;6-4-3-5(9-1-7-3)10-2-8-4;/h1-4H,(H,9,10);1-2H,(H3,6,7,8,9,10);1H2.
What are the key properties of 2-fluorobenzoate;7H-purin-3-ium-6-amine;hydrate?
2-fluorobenzoate;7H-purin-3-ium-6-amine;hydrate has a molecular weight of 293.26 g/mol, XLogP of -1.28, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluorobenzoate;7H-purin-3-ium-6-amine;hydrate is sourced from PubChem (CID 139055442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).