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

C17H29ClN5O4+ — CID 75608942

IUPAC7-(2-hydroxy-3-piperidin-1-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride
SMILESCOCC1=[N+](CC(O)CN2CCCCC2)C2C(=O)N(C)C(=O)N(C)C2=N1.Cl
InChIInChI=1S/C17H28N5O4.ClH/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;1H/q+1;
InChIKeyBNLSBNFFAODBOU-UHFFFAOYSA-N
MW402.90 g/mol
LogP-0.38
Rot. Bonds6

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

7-(2-hydroxy-3-piperidin-1-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride (PubChem CID 75608942) has the molecular formula C17H29ClN5O4+ and a molecular weight of 402.90 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;hydrochloride.

Molecular Properties

Compound Name7-(2-hydroxy-3-piperidin-1-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride
PubChem CID75608942
Molecular FormulaC17H29ClN5O4+
Molecular Weight402.90 g/mol
Exact Mass402.19
IUPAC Name7-(2-hydroxy-3-piperidin-1-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride
SMILESCOCC1=[N+](CC(O)CN2CCCCC2)C2C(=O)N(C)C(=O)N(C)C2=N1.Cl
InChIInChI=1S/C17H28N5O4.ClH/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;1H/q+1;
InChIKeyBNLSBNFFAODBOU-UHFFFAOYSA-N
XLogP-0.38
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 5-0.38
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;hydrochloride 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-(2-ethoxyethyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 74474027
8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione
CID 74474245
7-(2-methoxyethyl)-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74476843

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;hydrochloride?
The IUPAC name of 7-(2-hydroxy-3-piperidin-1-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride (CID 75608942) is 7-(2-hydroxy-3-piperidin-1-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride.
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;hydrochloride?
The canonical SMILES for 7-(2-hydroxy-3-piperidin-1-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride is COCC1=[N+](CC(O)CN2CCCCC2)C2C(=O)N(C)C(=O)N(C)C2=N1.Cl.
What is the InChIKey of 7-(2-hydroxy-3-piperidin-1-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride?
The InChIKey is BNLSBNFFAODBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N5O4.ClH/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;1H/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;hydrochloride?
7-(2-hydroxy-3-piperidin-1-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride has a molecular weight of 402.90 g/mol, XLogP of -0.38, 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;hydrochloride is sourced from PubChem (CID 75608942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).