6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-8,9-dihydro-7H-purine

C9H9N7O2S — CID 59185562

IUPAC6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-8,9-dihydro-7H-purine
SMILESCn1cnc([N+](=O)[O-])c1Sc1ncnc2c1NCN2
InChIInChI=1S/C9H9N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h3-4,10H,2H2,1H3,(H,11,12,13)
InChIKeyFBYWLGANUBTFFR-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.06
Rot. Bonds3

About 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-8,9-dihydro-7H-purine

6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-8,9-dihydro-7H-purine (PubChem CID 59185562) has the molecular formula C9H9N7O2S and a molecular weight of 279.29 g/mol. Its IUPAC name is 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-8,9-dihydro-7H-purine.

Molecular Properties

Compound Name6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-8,9-dihydro-7H-purine
PubChem CID59185562
Molecular FormulaC9H9N7O2S
Molecular Weight279.29 g/mol
Exact Mass279.05
IUPAC Name6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-8,9-dihydro-7H-purine
SMILESCn1cnc([N+](=O)[O-])c1Sc1ncnc2c1NCN2
InChIInChI=1S/C9H9N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h3-4,10H,2H2,1H3,(H,11,12,13)
InChIKeyFBYWLGANUBTFFR-UHFFFAOYSA-N
XLogP1.06
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-8,9-dihydro-7H-purine?
The IUPAC name of 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-8,9-dihydro-7H-purine (CID 59185562) is 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-8,9-dihydro-7H-purine.
What is the SMILES notation for 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-8,9-dihydro-7H-purine?
The canonical SMILES for 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-8,9-dihydro-7H-purine is Cn1cnc([N+](=O)[O-])c1Sc1ncnc2c1NCN2.
What is the InChIKey of 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-8,9-dihydro-7H-purine?
The InChIKey is FBYWLGANUBTFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h3-4,10H,2H2,1H3,(H,11,12,13).
What are the key properties of 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-8,9-dihydro-7H-purine?
6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-8,9-dihydro-7H-purine has a molecular weight of 279.29 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-8,9-dihydro-7H-purine is sourced from PubChem (CID 59185562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).