(2-acetamidophenyl)-hydroperoxyarsinic acid;6-chloro-7H-purine

C13H13AsClN5O5 — CID 174302101

IUPAC(2-acetamidophenyl)-hydroperoxyarsinic acid;6-chloro-7H-purine
SMILESCC(=O)Nc1ccccc1[As](=O)(O)OO.Clc1ncnc2nc[nH]c12
InChIInChI=1S/C8H10AsNO5.C5H3ClN4/c1-6(11)10-8-5-3-2-4-7(8)9(12,13)15-14;6-4-3-5(9-1-7-3)10-2-8-4/h2-5,14H,1H3,(H,10,11)(H,12,13);1-2H,(H,7,8,9,10)
InChIKeyHIJHGUVDVIBSDO-UHFFFAOYSA-N
MW429.65 g/mol
LogP0.71
Rot. Bonds3

About (2-acetamidophenyl)-hydroperoxyarsinic acid;6-chloro-7H-purine

(2-acetamidophenyl)-hydroperoxyarsinic acid;6-chloro-7H-purine (PubChem CID 174302101) has the molecular formula C13H13AsClN5O5 and a molecular weight of 429.65 g/mol. Its IUPAC name is (2-acetamidophenyl)-hydroperoxyarsinic acid;6-chloro-7H-purine.

Molecular Properties

Compound Name(2-acetamidophenyl)-hydroperoxyarsinic acid;6-chloro-7H-purine
PubChem CID174302101
Molecular FormulaC13H13AsClN5O5
Molecular Weight429.65 g/mol
Exact Mass428.98
IUPAC Name(2-acetamidophenyl)-hydroperoxyarsinic acid;6-chloro-7H-purine
SMILESCC(=O)Nc1ccccc1[As](=O)(O)OO.Clc1ncnc2nc[nH]c12
InChIInChI=1S/C8H10AsNO5.C5H3ClN4/c1-6(11)10-8-5-3-2-4-7(8)9(12,13)15-14;6-4-3-5(9-1-7-3)10-2-8-4/h2-5,14H,1H3,(H,10,11)(H,12,13);1-2H,(H,7,8,9,10)
InChIKeyHIJHGUVDVIBSDO-UHFFFAOYSA-N
XLogP0.71
TPSA150.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.65
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-acetamidophenyl)-hydroperoxyarsinic acid;6-chloro-7H-purine?
The IUPAC name of (2-acetamidophenyl)-hydroperoxyarsinic acid;6-chloro-7H-purine (CID 174302101) is (2-acetamidophenyl)-hydroperoxyarsinic acid;6-chloro-7H-purine.
What is the SMILES notation for (2-acetamidophenyl)-hydroperoxyarsinic acid;6-chloro-7H-purine?
The canonical SMILES for (2-acetamidophenyl)-hydroperoxyarsinic acid;6-chloro-7H-purine is CC(=O)Nc1ccccc1[As](=O)(O)OO.Clc1ncnc2nc[nH]c12.
What is the InChIKey of (2-acetamidophenyl)-hydroperoxyarsinic acid;6-chloro-7H-purine?
The InChIKey is HIJHGUVDVIBSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10AsNO5.C5H3ClN4/c1-6(11)10-8-5-3-2-4-7(8)9(12,13)15-14;6-4-3-5(9-1-7-3)10-2-8-4/h2-5,14H,1H3,(H,10,11)(H,12,13);1-2H,(H,7,8,9,10).
What are the key properties of (2-acetamidophenyl)-hydroperoxyarsinic acid;6-chloro-7H-purine?
(2-acetamidophenyl)-hydroperoxyarsinic acid;6-chloro-7H-purine has a molecular weight of 429.65 g/mol, XLogP of 0.71, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamidophenyl)-hydroperoxyarsinic acid;6-chloro-7H-purine is sourced from PubChem (CID 174302101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).