2-chloro-6-(3,4-dihydro-2H-pyrrol-1-ium-1-yl)-7H-purine

C9H9ClN5+ — CID 59376755

IUPAC2-chloro-6-(3,4-dihydro-2H-pyrrol-1-ium-1-yl)-7H-purine
SMILESClc1nc([N+]2=CCCC2)c2[nH]cnc2n1
InChIInChI=1S/C9H9ClN5/c10-9-13-7-6(11-5-12-7)8(14-9)15-3-1-2-4-15/h3,5H,1-2,4H2,(H,11,12,13,14)/q+1
InChIKeyWSIUWJAMCNKQRP-UHFFFAOYSA-N
MW222.66 g/mol
LogP1.51
Rot. Bonds1

About 2-chloro-6-(3,4-dihydro-2H-pyrrol-1-ium-1-yl)-7H-purine

2-chloro-6-(3,4-dihydro-2H-pyrrol-1-ium-1-yl)-7H-purine (PubChem CID 59376755) has the molecular formula C9H9ClN5+ and a molecular weight of 222.66 g/mol. Its IUPAC name is 2-chloro-6-(3,4-dihydro-2H-pyrrol-1-ium-1-yl)-7H-purine.

Molecular Properties

Compound Name2-chloro-6-(3,4-dihydro-2H-pyrrol-1-ium-1-yl)-7H-purine
PubChem CID59376755
Molecular FormulaC9H9ClN5+
Molecular Weight222.66 g/mol
Exact Mass222.05
IUPAC Name2-chloro-6-(3,4-dihydro-2H-pyrrol-1-ium-1-yl)-7H-purine
SMILESClc1nc([N+]2=CCCC2)c2[nH]cnc2n1
InChIInChI=1S/C9H9ClN5/c10-9-13-7-6(11-5-12-7)8(14-9)15-3-1-2-4-15/h3,5H,1-2,4H2,(H,11,12,13,14)/q+1
InChIKeyWSIUWJAMCNKQRP-UHFFFAOYSA-N
XLogP1.51
TPSA57.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.66
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3,4-dihydro-2H-pyrrol-1-ium-1-yl)-7H-purine?
The IUPAC name of 2-chloro-6-(3,4-dihydro-2H-pyrrol-1-ium-1-yl)-7H-purine (CID 59376755) is 2-chloro-6-(3,4-dihydro-2H-pyrrol-1-ium-1-yl)-7H-purine.
What is the SMILES notation for 2-chloro-6-(3,4-dihydro-2H-pyrrol-1-ium-1-yl)-7H-purine?
The canonical SMILES for 2-chloro-6-(3,4-dihydro-2H-pyrrol-1-ium-1-yl)-7H-purine is Clc1nc([N+]2=CCCC2)c2[nH]cnc2n1.
What is the InChIKey of 2-chloro-6-(3,4-dihydro-2H-pyrrol-1-ium-1-yl)-7H-purine?
The InChIKey is WSIUWJAMCNKQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN5/c10-9-13-7-6(11-5-12-7)8(14-9)15-3-1-2-4-15/h3,5H,1-2,4H2,(H,11,12,13,14)/q+1.
What are the key properties of 2-chloro-6-(3,4-dihydro-2H-pyrrol-1-ium-1-yl)-7H-purine?
2-chloro-6-(3,4-dihydro-2H-pyrrol-1-ium-1-yl)-7H-purine has a molecular weight of 222.66 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3,4-dihydro-2H-pyrrol-1-ium-1-yl)-7H-purine is sourced from PubChem (CID 59376755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).