2-hydroxy-4-(7H-purin-6-ylsulfanyldiazenyl)benzoic acid

C12H8N6O3S — CID 3947437

IUPAC2-hydroxy-4-(7H-purin-6-ylsulfanyldiazenyl)benzoic acid
SMILESO=C(O)c1ccc(/N=N/Sc2ncnc3nc[nH]c23)cc1O
InChIInChI=1S/C12H8N6O3S/c19-8-3-6(1-2-7(8)12(20)21)17-18-22-11-9-10(14-4-13-9)15-5-16-11/h1-5,19H,(H,20,21)(H,13,14,15,16)/b18-17+
InChIKeyLCQHMCBCJRGMGZ-ISLYRVAYSA-N
MW316.30 g/mol
LogP2.55
Rot. Bonds4

About 2-hydroxy-4-(7H-purin-6-ylsulfanyldiazenyl)benzoic acid

2-hydroxy-4-(7H-purin-6-ylsulfanyldiazenyl)benzoic acid (PubChem CID 3947437) has the molecular formula C12H8N6O3S and a molecular weight of 316.30 g/mol. Its IUPAC name is 2-hydroxy-4-(7H-purin-6-ylsulfanyldiazenyl)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-(7H-purin-6-ylsulfanyldiazenyl)benzoic acid
PubChem CID3947437
Molecular FormulaC12H8N6O3S
Molecular Weight316.30 g/mol
Exact Mass316.04
IUPAC Name2-hydroxy-4-(7H-purin-6-ylsulfanyldiazenyl)benzoic acid
SMILESO=C(O)c1ccc(/N=N/Sc2ncnc3nc[nH]c23)cc1O
InChIInChI=1S/C12H8N6O3S/c19-8-3-6(1-2-7(8)12(20)21)17-18-22-11-9-10(14-4-13-9)15-5-16-11/h1-5,19H,(H,20,21)(H,13,14,15,16)/b18-17+
InChIKeyLCQHMCBCJRGMGZ-ISLYRVAYSA-N
XLogP2.55
TPSA136.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(7H-purin-6-ylsulfanyldiazenyl)benzoic acid?
The IUPAC name of 2-hydroxy-4-(7H-purin-6-ylsulfanyldiazenyl)benzoic acid (CID 3947437) is 2-hydroxy-4-(7H-purin-6-ylsulfanyldiazenyl)benzoic acid.
What is the SMILES notation for 2-hydroxy-4-(7H-purin-6-ylsulfanyldiazenyl)benzoic acid?
The canonical SMILES for 2-hydroxy-4-(7H-purin-6-ylsulfanyldiazenyl)benzoic acid is O=C(O)c1ccc(/N=N/Sc2ncnc3nc[nH]c23)cc1O.
What is the InChIKey of 2-hydroxy-4-(7H-purin-6-ylsulfanyldiazenyl)benzoic acid?
The InChIKey is LCQHMCBCJRGMGZ-ISLYRVAYSA-N. The full InChI is InChI=1S/C12H8N6O3S/c19-8-3-6(1-2-7(8)12(20)21)17-18-22-11-9-10(14-4-13-9)15-5-16-11/h1-5,19H,(H,20,21)(H,13,14,15,16)/b18-17+.
What are the key properties of 2-hydroxy-4-(7H-purin-6-ylsulfanyldiazenyl)benzoic acid?
2-hydroxy-4-(7H-purin-6-ylsulfanyldiazenyl)benzoic acid has a molecular weight of 316.30 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(7H-purin-6-ylsulfanyldiazenyl)benzoic acid is sourced from PubChem (CID 3947437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).