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

C19H13FN6O3S — CID 3600787

IUPAC4-[[6-[(4-fluorophenyl)methylsulfanyl]-7H-purin-8-yl]diazenyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(/N=N/c2nc3ncnc(SCc4ccc(F)cc4)c3[nH]2)cc1O
InChIInChI=1S/C19H13FN6O3S/c20-11-3-1-10(2-4-11)8-30-17-15-16(21-9-22-17)24-19(23-15)26-25-12-5-6-13(18(28)29)14(27)7-12/h1-7,9,27H,8H2,(H,28,29)(H,21,22,23,24)/b26-25+
InChIKeyOZCRDWVPUANKSX-OCEACIFDSA-N
MW424.42 g/mol
LogP4.60
Rot. Bonds6

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

4-[[6-[(4-fluorophenyl)methylsulfanyl]-7H-purin-8-yl]diazenyl]-2-hydroxybenzoic acid (PubChem CID 3600787) has the molecular formula C19H13FN6O3S and a molecular weight of 424.42 g/mol. Its IUPAC name is 4-[[6-[(4-fluorophenyl)methylsulfanyl]-7H-purin-8-yl]diazenyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[6-[(4-fluorophenyl)methylsulfanyl]-7H-purin-8-yl]diazenyl]-2-hydroxybenzoic acid
PubChem CID3600787
Molecular FormulaC19H13FN6O3S
Molecular Weight424.42 g/mol
Exact Mass424.08
IUPAC Name4-[[6-[(4-fluorophenyl)methylsulfanyl]-7H-purin-8-yl]diazenyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(/N=N/c2nc3ncnc(SCc4ccc(F)cc4)c3[nH]2)cc1O
InChIInChI=1S/C19H13FN6O3S/c20-11-3-1-10(2-4-11)8-30-17-15-16(21-9-22-17)24-19(23-15)26-25-12-5-6-13(18(28)29)14(27)7-12/h1-7,9,27H,8H2,(H,28,29)(H,21,22,23,24)/b26-25+
InChIKeyOZCRDWVPUANKSX-OCEACIFDSA-N
XLogP4.60
TPSA136.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 54.60
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(4-fluorophenyl)methylsulfanyl]-7H-purin-8-yl]diazenyl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[6-[(4-fluorophenyl)methylsulfanyl]-7H-purin-8-yl]diazenyl]-2-hydroxybenzoic acid (CID 3600787) is 4-[[6-[(4-fluorophenyl)methylsulfanyl]-7H-purin-8-yl]diazenyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[6-[(4-fluorophenyl)methylsulfanyl]-7H-purin-8-yl]diazenyl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[6-[(4-fluorophenyl)methylsulfanyl]-7H-purin-8-yl]diazenyl]-2-hydroxybenzoic acid is O=C(O)c1ccc(/N=N/c2nc3ncnc(SCc4ccc(F)cc4)c3[nH]2)cc1O.
What is the InChIKey of 4-[[6-[(4-fluorophenyl)methylsulfanyl]-7H-purin-8-yl]diazenyl]-2-hydroxybenzoic acid?
The InChIKey is OZCRDWVPUANKSX-OCEACIFDSA-N. The full InChI is InChI=1S/C19H13FN6O3S/c20-11-3-1-10(2-4-11)8-30-17-15-16(21-9-22-17)24-19(23-15)26-25-12-5-6-13(18(28)29)14(27)7-12/h1-7,9,27H,8H2,(H,28,29)(H,21,22,23,24)/b26-25+.
What are the key properties of 4-[[6-[(4-fluorophenyl)methylsulfanyl]-7H-purin-8-yl]diazenyl]-2-hydroxybenzoic acid?
4-[[6-[(4-fluorophenyl)methylsulfanyl]-7H-purin-8-yl]diazenyl]-2-hydroxybenzoic acid has a molecular weight of 424.42 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(4-fluorophenyl)methylsulfanyl]-7H-purin-8-yl]diazenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 3600787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).