7-(2-hydroxy-3-morpholin-4-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride

C16H27ClN5O5+ — CID 75608954

IUPAC7-(2-hydroxy-3-morpholin-4-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride
SMILESCOCC1=[N+](CC(O)CN2CCOCC2)C2C(=O)N(C)C(=O)N(C)C2=N1.Cl
InChIInChI=1S/C16H26N5O5.ClH/c1-18-14-13(15(23)19(2)16(18)24)21(12(17-14)10-25-3)9-11(22)8-20-4-6-26-7-5-20;/h11,13,22H,4-10H2,1-3H3;1H/q+1;
InChIKeyWMRADVLKFZKFDQ-UHFFFAOYSA-N
MW404.88 g/mol
LogP-1.54
Rot. Bonds6

About 7-(2-hydroxy-3-morpholin-4-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride

7-(2-hydroxy-3-morpholin-4-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride (PubChem CID 75608954) has the molecular formula C16H27ClN5O5+ and a molecular weight of 404.88 g/mol. Its IUPAC name is 7-(2-hydroxy-3-morpholin-4-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride.

Molecular Properties

Compound Name7-(2-hydroxy-3-morpholin-4-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride
PubChem CID75608954
Molecular FormulaC16H27ClN5O5+
Molecular Weight404.88 g/mol
Exact Mass404.17
IUPAC Name7-(2-hydroxy-3-morpholin-4-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride
SMILESCOCC1=[N+](CC(O)CN2CCOCC2)C2C(=O)N(C)C(=O)N(C)C2=N1.Cl
InChIInChI=1S/C16H26N5O5.ClH/c1-18-14-13(15(23)19(2)16(18)24)21(12(17-14)10-25-3)9-11(22)8-20-4-6-26-7-5-20;/h11,13,22H,4-10H2,1-3H3;1H/q+1;
InChIKeyWMRADVLKFZKFDQ-UHFFFAOYSA-N
XLogP-1.54
TPSA97.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 5-1.54
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-[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
2-[8-(2,6-dimethylmorpholin-4-ium-4-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetic acid
CID 74415430
8-[(2,6-Dimethylmorpholin-4-yl)methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione
CID 74442600
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
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-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 74479117

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxy-3-morpholin-4-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride?
The IUPAC name of 7-(2-hydroxy-3-morpholin-4-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride (CID 75608954) is 7-(2-hydroxy-3-morpholin-4-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride.
What is the SMILES notation for 7-(2-hydroxy-3-morpholin-4-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride?
The canonical SMILES for 7-(2-hydroxy-3-morpholin-4-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride is COCC1=[N+](CC(O)CN2CCOCC2)C2C(=O)N(C)C(=O)N(C)C2=N1.Cl.
What is the InChIKey of 7-(2-hydroxy-3-morpholin-4-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride?
The InChIKey is WMRADVLKFZKFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N5O5.ClH/c1-18-14-13(15(23)19(2)16(18)24)21(12(17-14)10-25-3)9-11(22)8-20-4-6-26-7-5-20;/h11,13,22H,4-10H2,1-3H3;1H/q+1;.
What are the key properties of 7-(2-hydroxy-3-morpholin-4-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride?
7-(2-hydroxy-3-morpholin-4-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride has a molecular weight of 404.88 g/mol, XLogP of -1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxy-3-morpholin-4-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride is sourced from PubChem (CID 75608954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).