8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurin-3-ium-2,6-dione

C14H21N6O3+ — CID 74562620

IUPAC8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurin-3-ium-2,6-dione
SMILESCN1C(=O)C2=NC(CN3CCN(CCO)CC3)=NC2=[N+](C)C1=O
InChIInChI=1S/C14H21N6O3/c1-17-12-11(13(22)18(2)14(17)23)15-10(16-12)9-20-5-3-19(4-6-20)7-8-21/h21H,3-9H2,1-2H3/q+1
InChIKeyCFNCQYQVGMTBEB-UHFFFAOYSA-N
MW321.36 g/mol
LogP-1.92
Rot. Bonds4

About 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurin-3-ium-2,6-dione

8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurin-3-ium-2,6-dione (PubChem CID 74562620) has the molecular formula C14H21N6O3+ and a molecular weight of 321.36 g/mol. Its IUPAC name is 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurin-3-ium-2,6-dione.

Molecular Properties

Compound Name8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurin-3-ium-2,6-dione
PubChem CID74562620
Molecular FormulaC14H21N6O3+
Molecular Weight321.36 g/mol
Exact Mass321.17
IUPAC Name8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurin-3-ium-2,6-dione
SMILESCN1C(=O)C2=NC(CN3CCN(CCO)CC3)=NC2=[N+](C)C1=O
InChIInChI=1S/C14H21N6O3/c1-17-12-11(13(22)18(2)14(17)23)15-10(16-12)9-20-5-3-19(4-6-20)7-8-21/h21H,3-9H2,1-2H3/q+1
InChIKeyCFNCQYQVGMTBEB-UHFFFAOYSA-N
XLogP-1.92
TPSA91.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 5-1.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-(beta-Hydroxyethyl)theophylline
CID 73160569
7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73185868
Methylcoffanolamin; Methylcoffanolamine; Rhinoptil
CID 73414693
1,3-diethyl-8-(hydroxymethyl)-7-methyl-5H-purin-7-ium-2,6-dione
CID 74003468
7-[3-(diethylamino)-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74472133
8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74548769
1,3-Dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purin-3-ium-2,6-dione
CID 74562618
8-[(4-Ethylpiperazin-1-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione
CID 74562634
8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74569888
7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74570656
7-[3-(diethylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 75608947
8-butyl-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 75608996

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurin-3-ium-2,6-dione?
The IUPAC name of 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurin-3-ium-2,6-dione (CID 74562620) is 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurin-3-ium-2,6-dione.
What is the SMILES notation for 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurin-3-ium-2,6-dione?
The canonical SMILES for 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurin-3-ium-2,6-dione is CN1C(=O)C2=NC(CN3CCN(CCO)CC3)=NC2=[N+](C)C1=O.
What is the InChIKey of 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurin-3-ium-2,6-dione?
The InChIKey is CFNCQYQVGMTBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N6O3/c1-17-12-11(13(22)18(2)14(17)23)15-10(16-12)9-20-5-3-19(4-6-20)7-8-21/h21H,3-9H2,1-2H3/q+1.
What are the key properties of 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurin-3-ium-2,6-dione?
8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurin-3-ium-2,6-dione has a molecular weight of 321.36 g/mol, XLogP of -1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurin-3-ium-2,6-dione is sourced from PubChem (CID 74562620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).