(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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Related Compounds

6-chloro-7H-purine;propan-2-one
CID 87503855
(2-acetamidophenyl)-hydroperoxyarsinic acid;(3-chlorophenyl)boronic acid
CID 174686253
(2-acetamidophenyl)-hydroperoxyarsinic acid;2-methylpyridine-3-sulfonic acid;hydrochloride
CID 174654844
(2-acetamidophenyl)-hydroperoxyarsinic acid;2-(2-phenylethyl)propanedioic acid
CID 174952648
(2-acetamidophenyl)-hydroperoxyarsinic acid;(3-chlorophenyl)boronic acid;2,3-dimethylbutane-2,3-diol
CID 174674471
(2-acetamidophenyl)-hydroperoxyarsinic acid;(4-nitrophenyl)-phenylmethanone
CID 174916439
(2-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3-acetyloxybenzoate
CID 174434185
(2-acetamidophenyl)-hydroperoxyarsinic acid;5-hydroxy-2-phosphorosopentanoic acid
CID 174670621
1-(2-methylphenyl)-3-(7H-purin-6-yl)urea
CID 585012
(2-acetamidophenyl)-hydroperoxyarsinic acid;3-amino-4-hydroxybenzenesulfonic acid
CID 174417587
(2S)-N-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
CID 41063647
(2R)-N-(2-methoxyphenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
CID 40900081

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).