methyl 3-nitro-4-(7H-purin-6-ylsulfanyl)benzoate

C13H9N5O4S — CID 726085

IUPACmethyl 3-nitro-4-(7H-purin-6-ylsulfanyl)benzoate
SMILESCOC(=O)c1ccc(Sc2ncnc3nc[nH]c23)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9N5O4S/c1-22-13(19)7-2-3-9(8(4-7)18(20)21)23-12-10-11(15-5-14-10)16-6-17-12/h2-6H,1H3,(H,14,15,16,17)
InChIKeyVWUFMFQTOKJJEW-UHFFFAOYSA-N
MW331.31 g/mol
LogP2.20
Rot. Bonds4

About methyl 3-nitro-4-(7H-purin-6-ylsulfanyl)benzoate

methyl 3-nitro-4-(7H-purin-6-ylsulfanyl)benzoate (PubChem CID 726085) has the molecular formula C13H9N5O4S and a molecular weight of 331.31 g/mol. Its IUPAC name is methyl 3-nitro-4-(7H-purin-6-ylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-4-(7H-purin-6-ylsulfanyl)benzoate
PubChem CID726085
Molecular FormulaC13H9N5O4S
Molecular Weight331.31 g/mol
Exact Mass331.04
IUPAC Namemethyl 3-nitro-4-(7H-purin-6-ylsulfanyl)benzoate
SMILESCOC(=O)c1ccc(Sc2ncnc3nc[nH]c23)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9N5O4S/c1-22-13(19)7-2-3-9(8(4-7)18(20)21)23-12-10-11(15-5-14-10)16-6-17-12/h2-6H,1H3,(H,14,15,16,17)
InChIKeyVWUFMFQTOKJJEW-UHFFFAOYSA-N
XLogP2.20
TPSA123.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 52.20
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

[3-nitro-4-(7H-purin-6-ylsulfanyl)phenyl]methanol
CID 63835316
ethyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate
CID 3938430
1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanone
CID 62253424
methyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878029
methyl 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772758
4-amino-N-methyl-3-(7H-purin-6-ylsulfanyl)benzamide
CID 63357462
methyl 4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzoate
CID 91685723
methyl 4-(4-cyanophenyl)sulfanyl-3-nitrobenzoate
CID 91878451
dimethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-nitrophenyl]sulfanylbenzene-1,4-dicarboxylate
CID 118368550
methyl 4-(dimethylcarbamothioylsulfanyl)-3-nitrobenzoate
CID 139794620
methyl 4-nitro-3-(1,3-oxazol-2-ylsulfanyl)benzoate
CID 106898494
methyl 4-fluoro-3-nitrobenzoate
CID 5219721

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-4-(7H-purin-6-ylsulfanyl)benzoate?
The IUPAC name of methyl 3-nitro-4-(7H-purin-6-ylsulfanyl)benzoate (CID 726085) is methyl 3-nitro-4-(7H-purin-6-ylsulfanyl)benzoate.
What is the SMILES notation for methyl 3-nitro-4-(7H-purin-6-ylsulfanyl)benzoate?
The canonical SMILES for methyl 3-nitro-4-(7H-purin-6-ylsulfanyl)benzoate is COC(=O)c1ccc(Sc2ncnc3nc[nH]c23)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-4-(7H-purin-6-ylsulfanyl)benzoate?
The InChIKey is VWUFMFQTOKJJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O4S/c1-22-13(19)7-2-3-9(8(4-7)18(20)21)23-12-10-11(15-5-14-10)16-6-17-12/h2-6H,1H3,(H,14,15,16,17).
What are the key properties of methyl 3-nitro-4-(7H-purin-6-ylsulfanyl)benzoate?
methyl 3-nitro-4-(7H-purin-6-ylsulfanyl)benzoate has a molecular weight of 331.31 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-4-(7H-purin-6-ylsulfanyl)benzoate is sourced from PubChem (CID 726085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).