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

C17H29N6O4+ — CID 74548769

IUPAC8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(CN3CCN(CCO)CC3)=[N+]2CCCO)N(C)C1=O
InChIInChI=1S/C17H29N6O4/c1-19-15-14(16(26)20(2)17(19)27)23(4-3-10-24)13(18-15)12-22-7-5-21(6-8-22)9-11-25/h14,24-25H,3-12H2,1-2H3/q+1
InChIKeyGJTDBKYQCBBEGP-UHFFFAOYSA-N
MW381.46 g/mol
LogP-2.31
Rot. Bonds7

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

8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 74548769) 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-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID74548769
Molecular FormulaC17H29N6O4+
Molecular Weight381.46 g/mol
Exact Mass381.22
IUPAC Name8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(CN3CCN(CCO)CC3)=[N+]2CCCO)N(C)C1=O
InChIInChI=1S/C17H29N6O4/c1-19-15-14(16(26)20(2)17(19)27)23(4-3-10-24)13(18-15)12-22-7-5-21(6-8-22)9-11-25/h14,24-25H,3-12H2,1-2H3/q+1
InChIKeyGJTDBKYQCBBEGP-UHFFFAOYSA-N
XLogP-2.31
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 5-2.31
H-Bond Donors ≤ 52
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
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
7-(2,3-dihydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73753838
1,3-diethyl-8-(hydroxymethyl)-7-methyl-5H-purin-7-ium-2,6-dione
CID 74003468
7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74443556
8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74443558
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74443585
7-(2,3-dihydroxypropyl)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74443587

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 74548769) is 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-(3-hydroxypropyl)-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-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC(CN3CCN(CCO)CC3)=[N+]2CCCO)N(C)C1=O.
What is the InChIKey of 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is GJTDBKYQCBBEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N6O4/c1-19-15-14(16(26)20(2)17(19)27)23(4-3-10-24)13(18-15)12-22-7-5-21(6-8-22)9-11-25/h14,24-25H,3-12H2,1-2H3/q+1.
What are the key properties of 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 381.46 g/mol, XLogP of -2.31, 7 rotatable bonds, 2 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-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74548769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).