4-[(6-amino-7H-purin-8-yl)diazenyl]-2-hydroxybenzoic acid

C12H9N7O3 — CID 4204626

IUPAC4-[(6-amino-7H-purin-8-yl)diazenyl]-2-hydroxybenzoic acid
SMILESNc1ncnc2nc(/N=N/c3ccc(C(=O)O)c(O)c3)[nH]c12
InChIInChI=1S/C12H9N7O3/c13-9-8-10(15-4-14-9)17-12(16-8)19-18-5-1-2-6(11(21)22)7(20)3-5/h1-4,20H,(H,21,22)(H3,13,14,15,16,17)/b19-18+
InChIKeyUODHJNMTIKODSR-VHEBQXMUSA-N
MW299.25 g/mol
LogP1.75
Rot. Bonds3

About 4-[(6-amino-7H-purin-8-yl)diazenyl]-2-hydroxybenzoic acid

4-[(6-amino-7H-purin-8-yl)diazenyl]-2-hydroxybenzoic acid (PubChem CID 4204626) has the molecular formula C12H9N7O3 and a molecular weight of 299.25 g/mol. Its IUPAC name is 4-[(6-amino-7H-purin-8-yl)diazenyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(6-amino-7H-purin-8-yl)diazenyl]-2-hydroxybenzoic acid
PubChem CID4204626
Molecular FormulaC12H9N7O3
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Name4-[(6-amino-7H-purin-8-yl)diazenyl]-2-hydroxybenzoic acid
SMILESNc1ncnc2nc(/N=N/c3ccc(C(=O)O)c(O)c3)[nH]c12
InChIInChI=1S/C12H9N7O3/c13-9-8-10(15-4-14-9)17-12(16-8)19-18-5-1-2-6(11(21)22)7(20)3-5/h1-4,20H,(H,21,22)(H3,13,14,15,16,17)/b19-18+
InChIKeyUODHJNMTIKODSR-VHEBQXMUSA-N
XLogP1.75
TPSA162.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 51.75
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-7H-purin-8-yl)diazenyl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[(6-amino-7H-purin-8-yl)diazenyl]-2-hydroxybenzoic acid (CID 4204626) is 4-[(6-amino-7H-purin-8-yl)diazenyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[(6-amino-7H-purin-8-yl)diazenyl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[(6-amino-7H-purin-8-yl)diazenyl]-2-hydroxybenzoic acid is Nc1ncnc2nc(/N=N/c3ccc(C(=O)O)c(O)c3)[nH]c12.
What is the InChIKey of 4-[(6-amino-7H-purin-8-yl)diazenyl]-2-hydroxybenzoic acid?
The InChIKey is UODHJNMTIKODSR-VHEBQXMUSA-N. The full InChI is InChI=1S/C12H9N7O3/c13-9-8-10(15-4-14-9)17-12(16-8)19-18-5-1-2-6(11(21)22)7(20)3-5/h1-4,20H,(H,21,22)(H3,13,14,15,16,17)/b19-18+.
What are the key properties of 4-[(6-amino-7H-purin-8-yl)diazenyl]-2-hydroxybenzoic acid?
4-[(6-amino-7H-purin-8-yl)diazenyl]-2-hydroxybenzoic acid has a molecular weight of 299.25 g/mol, XLogP of 1.75, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-7H-purin-8-yl)diazenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 4204626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).