7-(2-hydroxy-3-piperidin-1-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C17H28N5O4+ — CID 75608943

IUPAC7-(2-hydroxy-3-piperidin-1-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCOCC1=[N+](CC(O)CN2CCCCC2)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C17H28N5O4/c1-19-15-14(16(24)20(2)17(19)25)22(13(18-15)11-26-3)10-12(23)9-21-7-5-4-6-8-21/h12,14,23H,4-11H2,1-3H3/q+1
InChIKeyFCTGHVNKYVGNIT-UHFFFAOYSA-N
MW366.44 g/mol
LogP-0.80
Rot. Bonds6

About 7-(2-hydroxy-3-piperidin-1-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

7-(2-hydroxy-3-piperidin-1-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 75608943) has the molecular formula C17H28N5O4+ and a molecular weight of 366.44 g/mol. Its IUPAC name is 7-(2-hydroxy-3-piperidin-1-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-(2-hydroxy-3-piperidin-1-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID75608943
Molecular FormulaC17H28N5O4+
Molecular Weight366.44 g/mol
Exact Mass366.21
IUPAC Name7-(2-hydroxy-3-piperidin-1-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCOCC1=[N+](CC(O)CN2CCCCC2)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C17H28N5O4/c1-19-15-14(16(24)20(2)17(19)25)22(13(18-15)11-26-3)10-12(23)9-21-7-5-4-6-8-21/h12,14,23H,4-11H2,1-3H3/q+1
InChIKeyFCTGHVNKYVGNIT-UHFFFAOYSA-N
XLogP-0.80
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-(2-hydroxy-3-piperidin-1-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73185868
methyl 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 73282323
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
2-[8-(2,6-dimethylmorpholin-4-ium-4-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetic acid
CID 74415430
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
ethyl 2-[8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 74443846
methyl 2-[8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 74443931
7-[3-(diethylamino)-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74472133
8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74472413
7-(2-ethoxyethyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 74474027

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxy-3-piperidin-1-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-(2-hydroxy-3-piperidin-1-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 75608943) is 7-(2-hydroxy-3-piperidin-1-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-(2-hydroxy-3-piperidin-1-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-(2-hydroxy-3-piperidin-1-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is COCC1=[N+](CC(O)CN2CCCCC2)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 7-(2-hydroxy-3-piperidin-1-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is FCTGHVNKYVGNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N5O4/c1-19-15-14(16(24)20(2)17(19)25)22(13(18-15)11-26-3)10-12(23)9-21-7-5-4-6-8-21/h12,14,23H,4-11H2,1-3H3/q+1.
What are the key properties of 7-(2-hydroxy-3-piperidin-1-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-(2-hydroxy-3-piperidin-1-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 366.44 g/mol, XLogP of -0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxy-3-piperidin-1-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 75608943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).