6-[(3-nitrophenyl)methylsulfanyl]-7H-purine

C12H9N5O2S — CID 4302675

IUPAC6-[(3-nitrophenyl)methylsulfanyl]-7H-purine
SMILESO=[N+]([O-])c1cccc(CSc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C12H9N5O2S/c18-17(19)9-3-1-2-8(4-9)5-20-12-10-11(14-6-13-10)15-7-16-12/h1-4,6-7H,5H2,(H,13,14,15,16)
InChIKeyFNVOBLSMDWVABY-UHFFFAOYSA-N
MW287.30 g/mol
LogP2.55
Rot. Bonds4

About 6-[(3-nitrophenyl)methylsulfanyl]-7H-purine

6-[(3-nitrophenyl)methylsulfanyl]-7H-purine (PubChem CID 4302675) has the molecular formula C12H9N5O2S and a molecular weight of 287.30 g/mol. Its IUPAC name is 6-[(3-nitrophenyl)methylsulfanyl]-7H-purine.

Molecular Properties

Compound Name6-[(3-nitrophenyl)methylsulfanyl]-7H-purine
PubChem CID4302675
Molecular FormulaC12H9N5O2S
Molecular Weight287.30 g/mol
Exact Mass287.05
IUPAC Name6-[(3-nitrophenyl)methylsulfanyl]-7H-purine
SMILESO=[N+]([O-])c1cccc(CSc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C12H9N5O2S/c18-17(19)9-3-1-2-8(4-9)5-20-12-10-11(14-6-13-10)15-7-16-12/h1-4,6-7H,5H2,(H,13,14,15,16)
InChIKeyFNVOBLSMDWVABY-UHFFFAOYSA-N
XLogP2.55
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 52.55
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'}

Analyze 6-[(3-nitrophenyl)methylsulfanyl]-7H-purine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(3-nitrophenyl)methylsulfanyl]-7H-purine?
The IUPAC name of 6-[(3-nitrophenyl)methylsulfanyl]-7H-purine (CID 4302675) is 6-[(3-nitrophenyl)methylsulfanyl]-7H-purine.
What is the SMILES notation for 6-[(3-nitrophenyl)methylsulfanyl]-7H-purine?
The canonical SMILES for 6-[(3-nitrophenyl)methylsulfanyl]-7H-purine is O=[N+]([O-])c1cccc(CSc2ncnc3nc[nH]c23)c1.
What is the InChIKey of 6-[(3-nitrophenyl)methylsulfanyl]-7H-purine?
The InChIKey is FNVOBLSMDWVABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O2S/c18-17(19)9-3-1-2-8(4-9)5-20-12-10-11(14-6-13-10)15-7-16-12/h1-4,6-7H,5H2,(H,13,14,15,16).
What are the key properties of 6-[(3-nitrophenyl)methylsulfanyl]-7H-purine?
6-[(3-nitrophenyl)methylsulfanyl]-7H-purine has a molecular weight of 287.30 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-nitrophenyl)methylsulfanyl]-7H-purine is sourced from PubChem (CID 4302675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).