9-benzyl-6-[(4-nitrophenyl)methylsulfanyl]purine

C19H15N5O2S — CID 10237315

IUPAC9-benzyl-6-[(4-nitrophenyl)methylsulfanyl]purine
SMILESO=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccccc2)cc1
InChIInChI=1S/C19H15N5O2S/c25-24(26)16-8-6-15(7-9-16)11-27-19-17-18(20-12-21-19)23(13-22-17)10-14-4-2-1-3-5-14/h1-9,12-13H,10-11H2
InChIKeyVKPWNJKIHUERPQ-UHFFFAOYSA-N
MW377.43 g/mol
LogP4.08
Rot. Bonds6

About 9-benzyl-6-[(4-nitrophenyl)methylsulfanyl]purine

9-benzyl-6-[(4-nitrophenyl)methylsulfanyl]purine (PubChem CID 10237315) has the molecular formula C19H15N5O2S and a molecular weight of 377.43 g/mol. Its IUPAC name is 9-benzyl-6-[(4-nitrophenyl)methylsulfanyl]purine.

Molecular Properties

Compound Name9-benzyl-6-[(4-nitrophenyl)methylsulfanyl]purine
PubChem CID10237315
Molecular FormulaC19H15N5O2S
Molecular Weight377.43 g/mol
Exact Mass377.09
IUPAC Name9-benzyl-6-[(4-nitrophenyl)methylsulfanyl]purine
SMILESO=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccccc2)cc1
InChIInChI=1S/C19H15N5O2S/c25-24(26)16-8-6-15(7-9-16)11-27-19-17-18(20-12-21-19)23(13-22-17)10-14-4-2-1-3-5-14/h1-9,12-13H,10-11H2
InChIKeyVKPWNJKIHUERPQ-UHFFFAOYSA-N
XLogP4.08
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 54.08
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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Related Compounds

Purine, 6-((o-nitrobenzyl)thio)-
CID 95844
Mls002608088
CID 236186
9-benzyl-6-(benzylthio)-9H-purin-2-amine
CID 238161
9-[(4-Fluorophenyl)methyl]-6-phenylsulfanylpurine
CID 11175093
9-Benzyl-6-(4-fluorophenyl)sulfanylpurine
CID 11336624
9-Benzyl-6-phenylsulfanylpurine
CID 11347708
1H-Purin-2-amine, 6-[[(2-nitrophenyl)methyl]thio]-
CID 3246141
6-(4-Nitrobenzylthio)-purine
CID 3319578
6-[(3-nitrophenyl)methylsulfanyl]-7H-purine
CID 4302675
9-Benzyl-8-morpholin-4-yl-6-(4-nitro-benzylsulfanyl)-9H-purine
CID 11351695
[9-Benzyl-6-(4-nitro-benzylsulfanyl)-9H-purin-8-yl]-cyclohexyl-amine
CID 11363502
[9-Benzyl-6-(4-nitro-benzylsulfanyl)-9H-purin-8-yl]-cyclopentyl-amine
CID 11453959

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-6-[(4-nitrophenyl)methylsulfanyl]purine?
The IUPAC name of 9-benzyl-6-[(4-nitrophenyl)methylsulfanyl]purine (CID 10237315) is 9-benzyl-6-[(4-nitrophenyl)methylsulfanyl]purine.
What is the SMILES notation for 9-benzyl-6-[(4-nitrophenyl)methylsulfanyl]purine?
The canonical SMILES for 9-benzyl-6-[(4-nitrophenyl)methylsulfanyl]purine is O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccccc2)cc1.
What is the InChIKey of 9-benzyl-6-[(4-nitrophenyl)methylsulfanyl]purine?
The InChIKey is VKPWNJKIHUERPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O2S/c25-24(26)16-8-6-15(7-9-16)11-27-19-17-18(20-12-21-19)23(13-22-17)10-14-4-2-1-3-5-14/h1-9,12-13H,10-11H2.
What are the key properties of 9-benzyl-6-[(4-nitrophenyl)methylsulfanyl]purine?
9-benzyl-6-[(4-nitrophenyl)methylsulfanyl]purine has a molecular weight of 377.43 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-6-[(4-nitrophenyl)methylsulfanyl]purine is sourced from PubChem (CID 10237315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).