4-[(2-aminopurin-9-yl)methyl]-3-fluoro-N-hydroxybenzamide

C13H11FN6O2 — CID 177371890

IUPAC4-[(2-aminopurin-9-yl)methyl]-3-fluoro-N-hydroxybenzamide
SMILESNc1ncc2ncn(Cc3ccc(C(=O)NO)cc3F)c2n1
InChIInChI=1S/C13H11FN6O2/c14-9-3-7(12(21)19-22)1-2-8(9)5-20-6-17-10-4-16-13(15)18-11(10)20/h1-4,6,22H,5H2,(H,19,21)(H2,15,16,18)
InChIKeyFQBDUPWSKRYYED-UHFFFAOYSA-N
MW302.27 g/mol
LogP0.71
Rot. Bonds3

About 4-[(2-aminopurin-9-yl)methyl]-3-fluoro-N-hydroxybenzamide

4-[(2-aminopurin-9-yl)methyl]-3-fluoro-N-hydroxybenzamide (PubChem CID 177371890) has the molecular formula C13H11FN6O2 and a molecular weight of 302.27 g/mol. Its IUPAC name is 4-[(2-aminopurin-9-yl)methyl]-3-fluoro-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[(2-aminopurin-9-yl)methyl]-3-fluoro-N-hydroxybenzamide
PubChem CID177371890
Molecular FormulaC13H11FN6O2
Molecular Weight302.27 g/mol
Exact Mass302.09
IUPAC Name4-[(2-aminopurin-9-yl)methyl]-3-fluoro-N-hydroxybenzamide
SMILESNc1ncc2ncn(Cc3ccc(C(=O)NO)cc3F)c2n1
InChIInChI=1S/C13H11FN6O2/c14-9-3-7(12(21)19-22)1-2-8(9)5-20-6-17-10-4-16-13(15)18-11(10)20/h1-4,6,22H,5H2,(H,19,21)(H2,15,16,18)
InChIKeyFQBDUPWSKRYYED-UHFFFAOYSA-N
XLogP0.71
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminopurin-9-yl)methyl]-3-fluoro-N-hydroxybenzamide?
The IUPAC name of 4-[(2-aminopurin-9-yl)methyl]-3-fluoro-N-hydroxybenzamide (CID 177371890) is 4-[(2-aminopurin-9-yl)methyl]-3-fluoro-N-hydroxybenzamide.
What is the SMILES notation for 4-[(2-aminopurin-9-yl)methyl]-3-fluoro-N-hydroxybenzamide?
The canonical SMILES for 4-[(2-aminopurin-9-yl)methyl]-3-fluoro-N-hydroxybenzamide is Nc1ncc2ncn(Cc3ccc(C(=O)NO)cc3F)c2n1.
What is the InChIKey of 4-[(2-aminopurin-9-yl)methyl]-3-fluoro-N-hydroxybenzamide?
The InChIKey is FQBDUPWSKRYYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN6O2/c14-9-3-7(12(21)19-22)1-2-8(9)5-20-6-17-10-4-16-13(15)18-11(10)20/h1-4,6,22H,5H2,(H,19,21)(H2,15,16,18).
What are the key properties of 4-[(2-aminopurin-9-yl)methyl]-3-fluoro-N-hydroxybenzamide?
4-[(2-aminopurin-9-yl)methyl]-3-fluoro-N-hydroxybenzamide has a molecular weight of 302.27 g/mol, XLogP of 0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminopurin-9-yl)methyl]-3-fluoro-N-hydroxybenzamide is sourced from PubChem (CID 177371890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).