[4-[(2-amino-7H-purin-6-yl)sulfanyldiazenyl]phenyl]arsonic acid

C11H10AsN7O3S — CID 3302537

IUPAC[4-[(2-amino-7H-purin-6-yl)sulfanyldiazenyl]phenyl]arsonic acid
SMILESNc1nc(S/N=N/c2ccc([As](=O)(O)O)cc2)c2[nH]cnc2n1
InChIInChI=1S/C11H10AsN7O3S/c13-11-16-9-8(14-5-15-9)10(17-11)23-19-18-7-3-1-6(2-4-7)12(20,21)22/h1-5H,(H2,20,21,22)(H3,13,14,15,16,17)/b19-18+
InChIKeyBKTXELGURKINGQ-VHEBQXMUSA-N
MW395.24 g/mol
LogP0.29
Rot. Bonds4

About [4-[(2-amino-7H-purin-6-yl)sulfanyldiazenyl]phenyl]arsonic acid

[4-[(2-amino-7H-purin-6-yl)sulfanyldiazenyl]phenyl]arsonic acid (PubChem CID 3302537) has the molecular formula C11H10AsN7O3S and a molecular weight of 395.24 g/mol. Its IUPAC name is [4-[(2-amino-7H-purin-6-yl)sulfanyldiazenyl]phenyl]arsonic acid.

Molecular Properties

Compound Name[4-[(2-amino-7H-purin-6-yl)sulfanyldiazenyl]phenyl]arsonic acid
PubChem CID3302537
Molecular FormulaC11H10AsN7O3S
Molecular Weight395.24 g/mol
Exact Mass394.98
IUPAC Name[4-[(2-amino-7H-purin-6-yl)sulfanyldiazenyl]phenyl]arsonic acid
SMILESNc1nc(S/N=N/c2ccc([As](=O)(O)O)cc2)c2[nH]cnc2n1
InChIInChI=1S/C11H10AsN7O3S/c13-11-16-9-8(14-5-15-9)10(17-11)23-19-18-7-3-1-6(2-4-7)12(20,21)22/h1-5H,(H2,20,21,22)(H3,13,14,15,16,17)/b19-18+
InChIKeyBKTXELGURKINGQ-VHEBQXMUSA-N
XLogP0.29
TPSA162.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 50.29
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': 'heavy_metal', '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 [4-[(2-amino-7H-purin-6-yl)sulfanyldiazenyl]phenyl]arsonic acid?
The IUPAC name of [4-[(2-amino-7H-purin-6-yl)sulfanyldiazenyl]phenyl]arsonic acid (CID 3302537) is [4-[(2-amino-7H-purin-6-yl)sulfanyldiazenyl]phenyl]arsonic acid.
What is the SMILES notation for [4-[(2-amino-7H-purin-6-yl)sulfanyldiazenyl]phenyl]arsonic acid?
The canonical SMILES for [4-[(2-amino-7H-purin-6-yl)sulfanyldiazenyl]phenyl]arsonic acid is Nc1nc(S/N=N/c2ccc([As](=O)(O)O)cc2)c2[nH]cnc2n1.
What is the InChIKey of [4-[(2-amino-7H-purin-6-yl)sulfanyldiazenyl]phenyl]arsonic acid?
The InChIKey is BKTXELGURKINGQ-VHEBQXMUSA-N. The full InChI is InChI=1S/C11H10AsN7O3S/c13-11-16-9-8(14-5-15-9)10(17-11)23-19-18-7-3-1-6(2-4-7)12(20,21)22/h1-5H,(H2,20,21,22)(H3,13,14,15,16,17)/b19-18+.
What are the key properties of [4-[(2-amino-7H-purin-6-yl)sulfanyldiazenyl]phenyl]arsonic acid?
[4-[(2-amino-7H-purin-6-yl)sulfanyldiazenyl]phenyl]arsonic acid has a molecular weight of 395.24 g/mol, XLogP of 0.29, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-amino-7H-purin-6-yl)sulfanyldiazenyl]phenyl]arsonic acid is sourced from PubChem (CID 3302537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).