8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C17H29N6O4+ — CID 74569888

IUPAC8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCOCC[N+]1=C(CN2CCN(CCO)CC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C17H29N6O4/c1-19-15-14(16(25)20(2)17(19)26)23(9-11-27-3)13(18-15)12-22-6-4-21(5-7-22)8-10-24/h14,24H,4-12H2,1-3H3/q+1
InChIKeyDBGGHLWZAXXNJD-UHFFFAOYSA-N
MW381.46 g/mol
LogP-2.04
Rot. Bonds7

About 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 74569888) has the molecular formula C17H29N6O4+ and a molecular weight of 381.46 g/mol. Its IUPAC name is 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID74569888
Molecular FormulaC17H29N6O4+
Molecular Weight381.46 g/mol
Exact Mass381.22
IUPAC Name8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCOCC[N+]1=C(CN2CCN(CCO)CC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C17H29N6O4/c1-19-15-14(16(25)20(2)17(19)26)23(9-11-27-3)13(18-15)12-22-6-4-21(5-7-22)8-10-24/h14,24H,4-12H2,1-3H3/q+1
InChIKeyDBGGHLWZAXXNJD-UHFFFAOYSA-N
XLogP-2.04
TPSA91.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 5-2.04
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

1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
CID 73157697
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
Ethyl 4-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73281550
methyl 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 73282323
2-[3-Methyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide
CID 73282370
7-(2-hydroxy-3-morpholin-4-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride
CID 73326983
7-(2-hydroxy-3-morpholin-4-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73326984
Methylcoffanolamin; Methylcoffanolamine; Rhinoptil
CID 73414693
1,3-diethyl-8-(hydroxymethyl)-7-methyl-5H-purin-7-ium-2,6-dione
CID 74003468
2-[8-(2,6-dimethylmorpholin-4-ium-4-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetic acid
CID 74415430
ethyl 2-[8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 74443846

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 74569888) is 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is COCC[N+]1=C(CN2CCN(CCO)CC2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is DBGGHLWZAXXNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N6O4/c1-19-15-14(16(25)20(2)17(19)26)23(9-11-27-3)13(18-15)12-22-6-4-21(5-7-22)8-10-24/h14,24H,4-12H2,1-3H3/q+1.
What are the key properties of 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 381.46 g/mol, XLogP of -2.04, 7 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]-7-(2-methoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74569888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).