6-benzylsulfanyl-8-(4-nitrophenyl)-7H-purine

C18H13N5O2S — CID 25186363

IUPAC6-benzylsulfanyl-8-(4-nitrophenyl)-7H-purine
SMILESO=[N+]([O-])c1ccc(-c2nc3ncnc(SCc4ccccc4)c3[nH]2)cc1
InChIInChI=1S/C18H13N5O2S/c24-23(25)14-8-6-13(7-9-14)16-21-15-17(22-16)19-11-20-18(15)26-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,19,20,21,22)
InChIKeyBXTOXQUMGGULLN-UHFFFAOYSA-N
MW363.40 g/mol
LogP4.22
Rot. Bonds5

About 6-benzylsulfanyl-8-(4-nitrophenyl)-7H-purine

6-benzylsulfanyl-8-(4-nitrophenyl)-7H-purine (PubChem CID 25186363) has the molecular formula C18H13N5O2S and a molecular weight of 363.40 g/mol. Its IUPAC name is 6-benzylsulfanyl-8-(4-nitrophenyl)-7H-purine.

Molecular Properties

Compound Name6-benzylsulfanyl-8-(4-nitrophenyl)-7H-purine
PubChem CID25186363
Molecular FormulaC18H13N5O2S
Molecular Weight363.40 g/mol
Exact Mass363.08
IUPAC Name6-benzylsulfanyl-8-(4-nitrophenyl)-7H-purine
SMILESO=[N+]([O-])c1ccc(-c2nc3ncnc(SCc4ccccc4)c3[nH]2)cc1
InChIInChI=1S/C18H13N5O2S/c24-23(25)14-8-6-13(7-9-14)16-21-15-17(22-16)19-11-20-18(15)26-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,19,20,21,22)
InChIKeyBXTOXQUMGGULLN-UHFFFAOYSA-N
XLogP4.22
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

4-[(4-nitrophenyl)methylsulfanyl]-2,5-diphenyl-1H-imidazole
CID 11165115
2-fluoro-6-[2-(4-nitrophenyl)ethoxy]-8-phenyl-7H-purine
CID 142256526
2-benzylsulfanyl-3-methyl-5-nitropyridine
CID 67173438
N-benzyl-8-(4-phenylphenyl)-7H-purin-6-amine
CID 59408936
4-(4-nitrophenyl)-2-[4-[4-(4-nitrophenyl)-5-phenyl-1H-imidazol-2-yl]phenyl]-5-phenyl-1H-imidazole
CID 135420019
2-benzylsulfanyl-N-(4-nitrophenyl)pyridine-3-carboxamide
CID 10406534
2-methyl-4-[(4-nitrophenyl)methylsulfanyl]quinazoline
CID 7145378
2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135410602
2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile;hydrochloride
CID 163326093
5-[(4-nitrophenyl)methyl]-2-phenyl-1H-imidazole
CID 24754446
methanol;bis(2-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole)
CID 139060721
[4-methylsulfanyl-2-(4-nitrophenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium
CID 3924328

Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-8-(4-nitrophenyl)-7H-purine?
The IUPAC name of 6-benzylsulfanyl-8-(4-nitrophenyl)-7H-purine (CID 25186363) is 6-benzylsulfanyl-8-(4-nitrophenyl)-7H-purine.
What is the SMILES notation for 6-benzylsulfanyl-8-(4-nitrophenyl)-7H-purine?
The canonical SMILES for 6-benzylsulfanyl-8-(4-nitrophenyl)-7H-purine is O=[N+]([O-])c1ccc(-c2nc3ncnc(SCc4ccccc4)c3[nH]2)cc1.
What is the InChIKey of 6-benzylsulfanyl-8-(4-nitrophenyl)-7H-purine?
The InChIKey is BXTOXQUMGGULLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2S/c24-23(25)14-8-6-13(7-9-14)16-21-15-17(22-16)19-11-20-18(15)26-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,19,20,21,22).
What are the key properties of 6-benzylsulfanyl-8-(4-nitrophenyl)-7H-purine?
6-benzylsulfanyl-8-(4-nitrophenyl)-7H-purine has a molecular weight of 363.40 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-8-(4-nitrophenyl)-7H-purine is sourced from PubChem (CID 25186363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).