6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purine

C9H7N7O2S — CID 2265

💊View drug profile → azathioprine
IUPAC6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purine
SMILESCn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12
InChIInChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)
InChIKeyLMEKQMALGUDUQG-UHFFFAOYSA-N
MW277.27 g/mol
LogP1.15
Rot. Bonds3

About 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purine

6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purine (PubChem CID 2265) has the molecular formula C9H7N7O2S and a molecular weight of 277.27 g/mol. Its IUPAC name is 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purine.

Molecular Properties

Compound Name6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purine
PubChem CID2265
Molecular FormulaC9H7N7O2S
Molecular Weight277.27 g/mol
Exact Mass277.04
IUPAC Name6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purine
SMILESCn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12
InChIInChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)
InChIKeyLMEKQMALGUDUQG-UHFFFAOYSA-N
XLogP1.15
TPSA115.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 51.15
H-Bond Donors ≤ 51
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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Related Compounds

Thiamiprine
CID 3379405
Azathioprine Sodium
CID 11529527
6-(1-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purine
CID 3568528
2-amino-6-((5-(hydroxy(oxido)amino)-6-(methylamino)-4-pyrimidinyl)thio)-9H-purine
CID 3246138
6-[(1-Methyl-4-nitro-1h-imidazol-5-yl)sulfanyl]-9-propyl-9h-purin-2-amine
CID 239490
6-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-7H-purin-2-amine
CID 44572414
1H-Purine, 6-((2-methyl-5-nitro-1H-imidazol-4-yl)thio)-
CID 165254
Methazathioprine
CID 175771
9H-Purin-2-amine, 6-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]-9-(2-methylpropyl)-
CID 239491
9-Butyl-6-[(1-methyl-4-nitro-1h-imidazol-5-yl)sulfanyl]-9h-purin-2-amine
CID 240891
9-(2-methylbutyl)-6-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-9H-purin-2-amine
CID 242663
9-(Propargyloxymethyl) azathoprine
CID 365727

Frequently Asked Questions

What is the IUPAC name of 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purine?
The IUPAC name of 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purine (CID 2265) is 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purine.
What is the SMILES notation for 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purine?
The canonical SMILES for 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purine is Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12.
What is the InChIKey of 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purine?
The InChIKey is LMEKQMALGUDUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13).
What are the key properties of 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purine?
6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purine has a molecular weight of 277.27 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purine is sourced from PubChem (CID 2265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).