6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purin-2-amine

C9H8N8O2S — CID 3379405

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IUPAC6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purin-2-amine
SMILESCn1cnc([N+](=O)[O-])c1Sc1nc(N)nc2nc[nH]c12
InChIInChI=1S/C9H8N8O2S/c1-16-3-13-6(17(18)19)8(16)20-7-4-5(12-2-11-4)14-9(10)15-7/h2-3H,1H3,(H3,10,11,12,14,15)
InChIKeyYFTWHEBLORWGNI-UHFFFAOYSA-N
MW292.28 g/mol
LogP0.73
Rot. Bonds3

About 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purin-2-amine

6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purin-2-amine (PubChem CID 3379405) has the molecular formula C9H8N8O2S and a molecular weight of 292.28 g/mol. Its IUPAC name is 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purin-2-amine.

Molecular Properties

Compound Name6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purin-2-amine
PubChem CID3379405
Molecular FormulaC9H8N8O2S
Molecular Weight292.28 g/mol
Exact Mass292.05
IUPAC Name6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purin-2-amine
SMILESCn1cnc([N+](=O)[O-])c1Sc1nc(N)nc2nc[nH]c12
InChIInChI=1S/C9H8N8O2S/c1-16-3-13-6(17(18)19)8(16)20-7-4-5(12-2-11-4)14-9(10)15-7/h2-3H,1H3,(H3,10,11,12,14,15)
InChIKeyYFTWHEBLORWGNI-UHFFFAOYSA-N
XLogP0.73
TPSA141.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 50.73
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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Related Compounds

Azathioprine
CID 2265
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
1-(2-(9H-purin-6-ylthio)ethyl)-1,9-dihydro-6H-purine-6-thione
CID 3246193

Frequently Asked Questions

What is the IUPAC name of 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purin-2-amine?
The IUPAC name of 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purin-2-amine (CID 3379405) is 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purin-2-amine.
What is the SMILES notation for 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purin-2-amine?
The canonical SMILES for 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purin-2-amine is Cn1cnc([N+](=O)[O-])c1Sc1nc(N)nc2nc[nH]c12.
What is the InChIKey of 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purin-2-amine?
The InChIKey is YFTWHEBLORWGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N8O2S/c1-16-3-13-6(17(18)19)8(16)20-7-4-5(12-2-11-4)14-9(10)15-7/h2-3H,1H3,(H3,10,11,12,14,15).
What are the key properties of 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purin-2-amine?
6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purin-2-amine has a molecular weight of 292.28 g/mol, XLogP of 0.73, 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-7H-purin-2-amine is sourced from PubChem (CID 3379405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).