4-[(2,6-dioxo-3,5-dihydropurin-8-yl)diazenyl]benzenesulfonic acid

C11H8N6O5S — CID 135747534

IUPAC4-[(2,6-dioxo-3,5-dihydropurin-8-yl)diazenyl]benzenesulfonic acid
SMILESO=C1NC(=O)C2N=C(/N=N/c3ccc(S(=O)(=O)O)cc3)N=C2N1
InChIInChI=1S/C11H8N6O5S/c18-9-7-8(14-11(19)15-9)13-10(12-7)17-16-5-1-3-6(4-2-5)23(20,21)22/h1-4,7H,(H,20,21,22)(H2,12,13,14,15,18,19)/b17-16+
InChIKeyGZPMVCAHCYSTAS-WUKNDPDISA-N
MW336.29 g/mol
LogP-0.01
Rot. Bonds2

About 4-[(2,6-dioxo-3,5-dihydropurin-8-yl)diazenyl]benzenesulfonic acid

4-[(2,6-dioxo-3,5-dihydropurin-8-yl)diazenyl]benzenesulfonic acid (PubChem CID 135747534) has the molecular formula C11H8N6O5S and a molecular weight of 336.29 g/mol. Its IUPAC name is 4-[(2,6-dioxo-3,5-dihydropurin-8-yl)diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(2,6-dioxo-3,5-dihydropurin-8-yl)diazenyl]benzenesulfonic acid
PubChem CID135747534
Molecular FormulaC11H8N6O5S
Molecular Weight336.29 g/mol
Exact Mass336.03
IUPAC Name4-[(2,6-dioxo-3,5-dihydropurin-8-yl)diazenyl]benzenesulfonic acid
SMILESO=C1NC(=O)C2N=C(/N=N/c3ccc(S(=O)(=O)O)cc3)N=C2N1
InChIInChI=1S/C11H8N6O5S/c18-9-7-8(14-11(19)15-9)13-10(12-7)17-16-5-1-3-6(4-2-5)23(20,21)22/h1-4,7H,(H,20,21,22)(H2,12,13,14,15,18,19)/b17-16+
InChIKeyGZPMVCAHCYSTAS-WUKNDPDISA-N
XLogP-0.01
TPSA162.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 5-0.01
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dioxo-3,5-dihydropurin-8-yl)diazenyl]benzenesulfonic acid?
The IUPAC name of 4-[(2,6-dioxo-3,5-dihydropurin-8-yl)diazenyl]benzenesulfonic acid (CID 135747534) is 4-[(2,6-dioxo-3,5-dihydropurin-8-yl)diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(2,6-dioxo-3,5-dihydropurin-8-yl)diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-[(2,6-dioxo-3,5-dihydropurin-8-yl)diazenyl]benzenesulfonic acid is O=C1NC(=O)C2N=C(/N=N/c3ccc(S(=O)(=O)O)cc3)N=C2N1.
What is the InChIKey of 4-[(2,6-dioxo-3,5-dihydropurin-8-yl)diazenyl]benzenesulfonic acid?
The InChIKey is GZPMVCAHCYSTAS-WUKNDPDISA-N. The full InChI is InChI=1S/C11H8N6O5S/c18-9-7-8(14-11(19)15-9)13-10(12-7)17-16-5-1-3-6(4-2-5)23(20,21)22/h1-4,7H,(H,20,21,22)(H2,12,13,14,15,18,19)/b17-16+.
What are the key properties of 4-[(2,6-dioxo-3,5-dihydropurin-8-yl)diazenyl]benzenesulfonic acid?
4-[(2,6-dioxo-3,5-dihydropurin-8-yl)diazenyl]benzenesulfonic acid has a molecular weight of 336.29 g/mol, XLogP of -0.01, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dioxo-3,5-dihydropurin-8-yl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 135747534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).