2-[7-(hydroxyamino)-7-oxoheptoxy]-N-(7H-purin-6-yl)benzamide

C19H22N6O4 — CID 132503236

IUPAC2-[7-(hydroxyamino)-7-oxoheptoxy]-N-(7H-purin-6-yl)benzamide
SMILESO=C(CCCCCCOc1ccccc1C(=O)Nc1ncnc2nc[nH]c12)NO
InChIInChI=1S/C19H22N6O4/c26-15(25-28)9-3-1-2-6-10-29-14-8-5-4-7-13(14)19(27)24-18-16-17(21-11-20-16)22-12-23-18/h4-5,7-8,11-12,28H,1-3,6,9-10H2,(H,25,26)(H2,20,21,22,23,24,27)
InChIKeyORNKVDXXKWHXNG-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.44
Rot. Bonds10

About 2-[7-(hydroxyamino)-7-oxoheptoxy]-N-(7H-purin-6-yl)benzamide

2-[7-(hydroxyamino)-7-oxoheptoxy]-N-(7H-purin-6-yl)benzamide (PubChem CID 132503236) has the molecular formula C19H22N6O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-[7-(hydroxyamino)-7-oxoheptoxy]-N-(7H-purin-6-yl)benzamide.

Molecular Properties

Compound Name2-[7-(hydroxyamino)-7-oxoheptoxy]-N-(7H-purin-6-yl)benzamide
PubChem CID132503236
Molecular FormulaC19H22N6O4
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC Name2-[7-(hydroxyamino)-7-oxoheptoxy]-N-(7H-purin-6-yl)benzamide
SMILESO=C(CCCCCCOc1ccccc1C(=O)Nc1ncnc2nc[nH]c12)NO
InChIInChI=1S/C19H22N6O4/c26-15(25-28)9-3-1-2-6-10-29-14-8-5-4-7-13(14)19(27)24-18-16-17(21-11-20-16)22-12-23-18/h4-5,7-8,11-12,28H,1-3,6,9-10H2,(H,25,26)(H2,20,21,22,23,24,27)
InChIKeyORNKVDXXKWHXNG-UHFFFAOYSA-N
XLogP2.44
TPSA142.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[7-(hydroxyamino)-7-oxoheptoxy]-N-(7H-purin-6-yl)benzamide?
The IUPAC name of 2-[7-(hydroxyamino)-7-oxoheptoxy]-N-(7H-purin-6-yl)benzamide (CID 132503236) is 2-[7-(hydroxyamino)-7-oxoheptoxy]-N-(7H-purin-6-yl)benzamide.
What is the SMILES notation for 2-[7-(hydroxyamino)-7-oxoheptoxy]-N-(7H-purin-6-yl)benzamide?
The canonical SMILES for 2-[7-(hydroxyamino)-7-oxoheptoxy]-N-(7H-purin-6-yl)benzamide is O=C(CCCCCCOc1ccccc1C(=O)Nc1ncnc2nc[nH]c12)NO.
What is the InChIKey of 2-[7-(hydroxyamino)-7-oxoheptoxy]-N-(7H-purin-6-yl)benzamide?
The InChIKey is ORNKVDXXKWHXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4/c26-15(25-28)9-3-1-2-6-10-29-14-8-5-4-7-13(14)19(27)24-18-16-17(21-11-20-16)22-12-23-18/h4-5,7-8,11-12,28H,1-3,6,9-10H2,(H,25,26)(H2,20,21,22,23,24,27).
What are the key properties of 2-[7-(hydroxyamino)-7-oxoheptoxy]-N-(7H-purin-6-yl)benzamide?
2-[7-(hydroxyamino)-7-oxoheptoxy]-N-(7H-purin-6-yl)benzamide has a molecular weight of 398.42 g/mol, XLogP of 2.44, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(hydroxyamino)-7-oxoheptoxy]-N-(7H-purin-6-yl)benzamide is sourced from PubChem (CID 132503236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).