9-[(3-chlorophenyl)methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine

C19H14ClN5O2S — CID 11212078

IUPAC9-[(3-chlorophenyl)methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine
SMILESO=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C19H14ClN5O2S/c20-15-3-1-2-14(8-15)9-24-12-23-17-18(24)21-11-22-19(17)28-10-13-4-6-16(7-5-13)25(26)27/h1-8,11-12H,9-10H2
InChIKeyZWJPJPAYMWXEOB-UHFFFAOYSA-N
MW411.87 g/mol
LogP4.73
Rot. Bonds6

About 9-[(3-chlorophenyl)methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine

9-[(3-chlorophenyl)methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine (PubChem CID 11212078) has the molecular formula C19H14ClN5O2S and a molecular weight of 411.87 g/mol. Its IUPAC name is 9-[(3-chlorophenyl)methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine.

Molecular Properties

Compound Name9-[(3-chlorophenyl)methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine
PubChem CID11212078
Molecular FormulaC19H14ClN5O2S
Molecular Weight411.87 g/mol
Exact Mass411.06
IUPAC Name9-[(3-chlorophenyl)methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine
SMILESO=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C19H14ClN5O2S/c20-15-3-1-2-14(8-15)9-24-12-23-17-18(24)21-11-22-19(17)28-10-13-4-6-16(7-5-13)25(26)27/h1-8,11-12H,9-10H2
InChIKeyZWJPJPAYMWXEOB-UHFFFAOYSA-N
XLogP4.73
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 9-[(3-chlorophenyl)methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine?
The IUPAC name of 9-[(3-chlorophenyl)methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine (CID 11212078) is 9-[(3-chlorophenyl)methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine.
What is the SMILES notation for 9-[(3-chlorophenyl)methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine?
The canonical SMILES for 9-[(3-chlorophenyl)methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine is O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2cccc(Cl)c2)cc1.
What is the InChIKey of 9-[(3-chlorophenyl)methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine?
The InChIKey is ZWJPJPAYMWXEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O2S/c20-15-3-1-2-14(8-15)9-24-12-23-17-18(24)21-11-22-19(17)28-10-13-4-6-16(7-5-13)25(26)27/h1-8,11-12H,9-10H2.
What are the key properties of 9-[(3-chlorophenyl)methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine?
9-[(3-chlorophenyl)methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine has a molecular weight of 411.87 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-chlorophenyl)methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine is sourced from PubChem (CID 11212078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).