7H-purin-1-ium cyanide

C6H5N5 — CID 172712540

IUPAC7H-purin-1-ium cyanide
SMILES[C-]#N.c1nc2nc[nH+]cc2[nH]1
InChIInChI=1S/C5H4N4.CN/c1-4-5(8-2-6-1)9-3-7-4;1-2/h1-3H,(H,6,7,8,9);/q;-1/p+1
InChIKeyFKZUKLSNUYZQJD-UHFFFAOYSA-O
MW147.14 g/mol
LogP-0.13
Rot. Bonds

About 7H-purin-1-ium cyanide

7H-purin-1-ium cyanide (PubChem CID 172712540) has the molecular formula C6H5N5 and a molecular weight of 147.14 g/mol. Its IUPAC name is 7H-purin-1-ium cyanide.

Molecular Properties

Compound Name7H-purin-1-ium cyanide
PubChem CID172712540
Molecular FormulaC6H5N5
Molecular Weight147.14 g/mol
Exact Mass147.05
IUPAC Name7H-purin-1-ium cyanide
SMILES[C-]#N.c1nc2nc[nH+]cc2[nH]1
InChIInChI=1S/C5H4N4.CN/c1-4-5(8-2-6-1)9-3-7-4;1-2/h1-3H,(H,6,7,8,9);/q;-1/p+1
InChIKeyFKZUKLSNUYZQJD-UHFFFAOYSA-O
XLogP-0.13
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.14
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

7H-purine;trihydrochloride
CID 141012213
adamantane;7H-purine
CID 175120168
7H-purine thiocyanate
CID 19026223
dihydroxy(oxo)phosphanium;7H-purine
CID 23509246
6-ethynyl-1H-imidazo[4,5-b]pyridine
CID 18007825
gold;7H-purine;pyrimidine
CID 160695672
7H-purine;trihydroxy(sulfanylidene)-λ5-phosphane
CID 23072308
ethanol;7H-purine
CID 134205486
2-propan-2-yl-4H-imidazo[4,5-c]pyrazole
CID 164596109
7H-purine;pyridazine
CID 159359816
5H-imidazo[4,5-d][1,3,2]diazaborinine
CID 175774602
7H-purine-2-carbonitrile;hydrochloride
CID 162321507

Frequently Asked Questions

What is the IUPAC name of 7H-purin-1-ium cyanide?
The IUPAC name of 7H-purin-1-ium cyanide (CID 172712540) is 7H-purin-1-ium cyanide.
What is the SMILES notation for 7H-purin-1-ium cyanide?
The canonical SMILES for 7H-purin-1-ium cyanide is [C-]#N.c1nc2nc[nH+]cc2[nH]1.
What is the InChIKey of 7H-purin-1-ium cyanide?
The InChIKey is FKZUKLSNUYZQJD-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H4N4.CN/c1-4-5(8-2-6-1)9-3-7-4;1-2/h1-3H,(H,6,7,8,9);/q;-1/p+1.
What are the key properties of 7H-purin-1-ium cyanide?
7H-purin-1-ium cyanide has a molecular weight of 147.14 g/mol, XLogP of -0.13, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7H-purin-1-ium cyanide is sourced from PubChem (CID 172712540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).