4-[9-benzyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-yl]morpholine

C23H22N6O3S — CID 11351695

IUPAC4-[9-benzyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-yl]morpholine
SMILESO=[N+]([O-])c1ccc(CSc2ncnc3c2nc(N2CCOCC2)n3Cc2ccccc2)cc1
InChIInChI=1S/C23H22N6O3S/c30-29(31)19-8-6-18(7-9-19)15-33-22-20-21(24-16-25-22)28(14-17-4-2-1-3-5-17)23(26-20)27-10-12-32-13-11-27/h1-9,16H,10-15H2
InChIKeyIHQICKGSZFEXQL-UHFFFAOYSA-N
MW462.54 g/mol
LogP3.91
Rot. Bonds7

About 4-[9-benzyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-yl]morpholine

4-[9-benzyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-yl]morpholine (PubChem CID 11351695) has the molecular formula C23H22N6O3S and a molecular weight of 462.54 g/mol. Its IUPAC name is 4-[9-benzyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-yl]morpholine.

Molecular Properties

Compound Name4-[9-benzyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-yl]morpholine
PubChem CID11351695
Molecular FormulaC23H22N6O3S
Molecular Weight462.54 g/mol
Exact Mass462.15
IUPAC Name4-[9-benzyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-yl]morpholine
SMILESO=[N+]([O-])c1ccc(CSc2ncnc3c2nc(N2CCOCC2)n3Cc2ccccc2)cc1
InChIInChI=1S/C23H22N6O3S/c30-29(31)19-8-6-18(7-9-19)15-33-22-20-21(24-16-25-22)28(14-17-4-2-1-3-5-17)23(26-20)27-10-12-32-13-11-27/h1-9,16H,10-15H2
InChIKeyIHQICKGSZFEXQL-UHFFFAOYSA-N
XLogP3.91
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[9-benzyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-yl]morpholine?
The IUPAC name of 4-[9-benzyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-yl]morpholine (CID 11351695) is 4-[9-benzyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-yl]morpholine.
What is the SMILES notation for 4-[9-benzyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-yl]morpholine?
The canonical SMILES for 4-[9-benzyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-yl]morpholine is O=[N+]([O-])c1ccc(CSc2ncnc3c2nc(N2CCOCC2)n3Cc2ccccc2)cc1.
What is the InChIKey of 4-[9-benzyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-yl]morpholine?
The InChIKey is IHQICKGSZFEXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S/c30-29(31)19-8-6-18(7-9-19)15-33-22-20-21(24-16-25-22)28(14-17-4-2-1-3-5-17)23(26-20)27-10-12-32-13-11-27/h1-9,16H,10-15H2.
What are the key properties of 4-[9-benzyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-yl]morpholine?
4-[9-benzyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-yl]morpholine has a molecular weight of 462.54 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-benzyl-6-[(4-nitrophenyl)methylsulfanyl]purin-8-yl]morpholine is sourced from PubChem (CID 11351695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).