N-methyl-2-(7H-purin-6-yl)acetonitrilium

C8H8N5+ — CID 68737634

IUPACN-methyl-2-(7H-purin-6-yl)acetonitrilium
SMILESC[N+]#CCc1ncnc2nc[nH]c12
InChIInChI=1S/C8H8N5/c1-9-3-2-6-7-8(12-4-10-6)13-5-11-7/h4-5H,2H2,1H3,(H,10,11,12,13)/q+1
InChIKeyWMMJPBIAHBQTKT-UHFFFAOYSA-N
MW174.19 g/mol
LogP0.86
Rot. Bonds1

About N-methyl-2-(7H-purin-6-yl)acetonitrilium

N-methyl-2-(7H-purin-6-yl)acetonitrilium (PubChem CID 68737634) has the molecular formula C8H8N5+ and a molecular weight of 174.19 g/mol. Its IUPAC name is N-methyl-2-(7H-purin-6-yl)acetonitrilium.

Molecular Properties

Compound NameN-methyl-2-(7H-purin-6-yl)acetonitrilium
PubChem CID68737634
Molecular FormulaC8H8N5+
Molecular Weight174.19 g/mol
Exact Mass174.08
IUPAC NameN-methyl-2-(7H-purin-6-yl)acetonitrilium
SMILESC[N+]#CCc1ncnc2nc[nH]c12
InChIInChI=1S/C8H8N5/c1-9-3-2-6-7-8(12-4-10-6)13-5-11-7/h4-5H,2H2,1H3,(H,10,11,12,13)/q+1
InChIKeyWMMJPBIAHBQTKT-UHFFFAOYSA-N
XLogP0.86
TPSA58.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.19
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;6-ethyl-7H-purine;molecular hydrogen
CID 143569207
2-(7H-purin-6-yl)ethanol
CID 53402024
6-tetradecyl-7H-purine
CID 101215358
1-(7H-purin-6-yl)propan-2-ol
CID 174759958
7H-purin-6-ylmethanesulfinate
CID 174680183
7H-purin-6-ylmethanesulfinic acid
CID 174680184
2-amino-4-(7H-purin-6-yl)butanoic acid
CID 69404868
1-(7H-purin-6-yl)ethanol
CID 18670461
6-[3-(4-fluorophenyl)propyl]-7H-purine
CID 158547626
6-chloro-7H-purine
CID 53349102
6-chloro-7H-purine
CID 5359277
butane;6-methyl-7H-purine;molecular hydrogen
CID 176672548

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(7H-purin-6-yl)acetonitrilium?
The IUPAC name of N-methyl-2-(7H-purin-6-yl)acetonitrilium (CID 68737634) is N-methyl-2-(7H-purin-6-yl)acetonitrilium.
What is the SMILES notation for N-methyl-2-(7H-purin-6-yl)acetonitrilium?
The canonical SMILES for N-methyl-2-(7H-purin-6-yl)acetonitrilium is C[N+]#CCc1ncnc2nc[nH]c12.
What is the InChIKey of N-methyl-2-(7H-purin-6-yl)acetonitrilium?
The InChIKey is WMMJPBIAHBQTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N5/c1-9-3-2-6-7-8(12-4-10-6)13-5-11-7/h4-5H,2H2,1H3,(H,10,11,12,13)/q+1.
What are the key properties of N-methyl-2-(7H-purin-6-yl)acetonitrilium?
N-methyl-2-(7H-purin-6-yl)acetonitrilium has a molecular weight of 174.19 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(7H-purin-6-yl)acetonitrilium is sourced from PubChem (CID 68737634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).