9-[[2-(2-methoxyphenyl)phenyl]methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine

C26H21N5O3S — CID 11397549

IUPAC9-[[2-(2-methoxyphenyl)phenyl]methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine
SMILESCOc1ccccc1-c1ccccc1Cn1cnc2c(SCc3ccc([N+](=O)[O-])cc3)ncnc21
InChIInChI=1S/C26H21N5O3S/c1-34-23-9-5-4-8-22(23)21-7-3-2-6-19(21)14-30-17-29-24-25(30)27-16-28-26(24)35-15-18-10-12-20(13-11-18)31(32)33/h2-13,16-17H,14-15H2,1H3
InChIKeyJRJYSQRFSNQHIP-UHFFFAOYSA-N
MW483.55 g/mol
LogP5.75
Rot. Bonds8

About 9-[[2-(2-methoxyphenyl)phenyl]methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine

9-[[2-(2-methoxyphenyl)phenyl]methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine (PubChem CID 11397549) has the molecular formula C26H21N5O3S and a molecular weight of 483.55 g/mol. Its IUPAC name is 9-[[2-(2-methoxyphenyl)phenyl]methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine.

Molecular Properties

Compound Name9-[[2-(2-methoxyphenyl)phenyl]methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine
PubChem CID11397549
Molecular FormulaC26H21N5O3S
Molecular Weight483.55 g/mol
Exact Mass483.14
IUPAC Name9-[[2-(2-methoxyphenyl)phenyl]methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine
SMILESCOc1ccccc1-c1ccccc1Cn1cnc2c(SCc3ccc([N+](=O)[O-])cc3)ncnc21
InChIInChI=1S/C26H21N5O3S/c1-34-23-9-5-4-8-22(23)21-7-3-2-6-19(21)14-30-17-29-24-25(30)27-16-28-26(24)35-15-18-10-12-20(13-11-18)31(32)33/h2-13,16-17H,14-15H2,1H3
InChIKeyJRJYSQRFSNQHIP-UHFFFAOYSA-N
XLogP5.75
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[[2-(2-methoxyphenyl)phenyl]methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine?
The IUPAC name of 9-[[2-(2-methoxyphenyl)phenyl]methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine (CID 11397549) is 9-[[2-(2-methoxyphenyl)phenyl]methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine.
What is the SMILES notation for 9-[[2-(2-methoxyphenyl)phenyl]methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine?
The canonical SMILES for 9-[[2-(2-methoxyphenyl)phenyl]methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine is COc1ccccc1-c1ccccc1Cn1cnc2c(SCc3ccc([N+](=O)[O-])cc3)ncnc21.
What is the InChIKey of 9-[[2-(2-methoxyphenyl)phenyl]methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine?
The InChIKey is JRJYSQRFSNQHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3S/c1-34-23-9-5-4-8-22(23)21-7-3-2-6-19(21)14-30-17-29-24-25(30)27-16-28-26(24)35-15-18-10-12-20(13-11-18)31(32)33/h2-13,16-17H,14-15H2,1H3.
What are the key properties of 9-[[2-(2-methoxyphenyl)phenyl]methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine?
9-[[2-(2-methoxyphenyl)phenyl]methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine has a molecular weight of 483.55 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[2-(2-methoxyphenyl)phenyl]methyl]-6-[(4-nitrophenyl)methylsulfanyl]purine is sourced from PubChem (CID 11397549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).