4-[(2-amino-6-sulfanylidene-3,7-dihydropurin-8-yl)diazenyl]benzenesulfonic acid

C11H9N7O3S2 — CID 5148393

IUPAC4-[(2-amino-6-sulfanylidene-3,7-dihydropurin-8-yl)diazenyl]benzenesulfonic acid
SMILESNc1nc(=S)c2[nH]c(/N=N/c3ccc(S(=O)(=O)O)cc3)nc2[nH]1
InChIInChI=1S/C11H9N7O3S2/c12-10-14-8-7(9(22)16-10)13-11(15-8)18-17-5-1-3-6(4-2-5)23(19,20)21/h1-4H,(H,19,20,21)(H4,12,13,14,15,16,22)/b18-17+
InChIKeyGVBGTUMYBKLQNN-ISLYRVAYSA-N
MW351.37 g/mol
LogP2.26
Rot. Bonds3

About 4-[(2-amino-6-sulfanylidene-3,7-dihydropurin-8-yl)diazenyl]benzenesulfonic acid

4-[(2-amino-6-sulfanylidene-3,7-dihydropurin-8-yl)diazenyl]benzenesulfonic acid (PubChem CID 5148393) has the molecular formula C11H9N7O3S2 and a molecular weight of 351.37 g/mol. Its IUPAC name is 4-[(2-amino-6-sulfanylidene-3,7-dihydropurin-8-yl)diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(2-amino-6-sulfanylidene-3,7-dihydropurin-8-yl)diazenyl]benzenesulfonic acid
PubChem CID5148393
Molecular FormulaC11H9N7O3S2
Molecular Weight351.37 g/mol
Exact Mass351.02
IUPAC Name4-[(2-amino-6-sulfanylidene-3,7-dihydropurin-8-yl)diazenyl]benzenesulfonic acid
SMILESNc1nc(=S)c2[nH]c(/N=N/c3ccc(S(=O)(=O)O)cc3)nc2[nH]1
InChIInChI=1S/C11H9N7O3S2/c12-10-14-8-7(9(22)16-10)13-11(15-8)18-17-5-1-3-6(4-2-5)23(19,20)21/h1-4H,(H,19,20,21)(H4,12,13,14,15,16,22)/b18-17+
InChIKeyGVBGTUMYBKLQNN-ISLYRVAYSA-N
XLogP2.26
TPSA162.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.26
H-Bond Donors ≤ 54
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(2-amino-6-sulfanylidene-3,7-dihydropurin-8-yl)diazenyl]-N-quinoxalin-2-ylbenzenesulfonamide
CID 4034452
4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonic acid
CID 135508279
4,4''-(Diazoamino)dibenzenesulfonic acid disodium salt
CID 166600375
4-[[4-(methylamino)phenyl]diazenyl]benzenesulfonic acid
CID 54536632
[4-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)diazenyl]phenyl]arsonic acid
CID 135470148
4-[(4-amino-3-tert-butyl-5-methylphenyl)diazenyl]benzenesulfonic acid
CID 87788672
4-[[2,4-diamino-5-[[3-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]benzenesulfonic acid
CID 165363256
4-[(8-amino-2-methylquinolin-5-yl)diazenyl]benzenesulfonic acid
CID 141240071
CID 170845739
CID 170845739
sodium 4,5-dimethyl-2-[(4-sulfophenyl)diazenyl]phenolate
CID 101119897
4-amino-3-[[4-[4-[(2-amino-5-sulfophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]benzenesulfonic acid
CID 11115006
CID 170845110
CID 170845110

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-6-sulfanylidene-3,7-dihydropurin-8-yl)diazenyl]benzenesulfonic acid?
The IUPAC name of 4-[(2-amino-6-sulfanylidene-3,7-dihydropurin-8-yl)diazenyl]benzenesulfonic acid (CID 5148393) is 4-[(2-amino-6-sulfanylidene-3,7-dihydropurin-8-yl)diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(2-amino-6-sulfanylidene-3,7-dihydropurin-8-yl)diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-[(2-amino-6-sulfanylidene-3,7-dihydropurin-8-yl)diazenyl]benzenesulfonic acid is Nc1nc(=S)c2[nH]c(/N=N/c3ccc(S(=O)(=O)O)cc3)nc2[nH]1.
What is the InChIKey of 4-[(2-amino-6-sulfanylidene-3,7-dihydropurin-8-yl)diazenyl]benzenesulfonic acid?
The InChIKey is GVBGTUMYBKLQNN-ISLYRVAYSA-N. The full InChI is InChI=1S/C11H9N7O3S2/c12-10-14-8-7(9(22)16-10)13-11(15-8)18-17-5-1-3-6(4-2-5)23(19,20)21/h1-4H,(H,19,20,21)(H4,12,13,14,15,16,22)/b18-17+.
What are the key properties of 4-[(2-amino-6-sulfanylidene-3,7-dihydropurin-8-yl)diazenyl]benzenesulfonic acid?
4-[(2-amino-6-sulfanylidene-3,7-dihydropurin-8-yl)diazenyl]benzenesulfonic acid has a molecular weight of 351.37 g/mol, XLogP of 2.26, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-6-sulfanylidene-3,7-dihydropurin-8-yl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 5148393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).