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

C17H28N5O4+ — CID 78203379

IUPAC8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCC1CN(CC2=[N+](CCCO)C3C(=O)N(C)C(=O)N(C)C3=N2)CC(C)O1
InChIInChI=1S/C17H28N5O4/c1-11-8-21(9-12(2)26-11)10-13-18-15-14(22(13)6-5-7-23)16(24)20(4)17(25)19(15)3/h11-12,14,23H,5-10H2,1-4H3/q+1
InChIKeyHVJNGSMJRQKABE-UHFFFAOYSA-N
MW366.44 g/mol
LogP-0.81
Rot. Bonds5

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

8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 78203379) has the molecular formula C17H28N5O4+ and a molecular weight of 366.44 g/mol. Its IUPAC name is 8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID78203379
Molecular FormulaC17H28N5O4+
Molecular Weight366.44 g/mol
Exact Mass366.21
IUPAC Name8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCC1CN(CC2=[N+](CCCO)C3C(=O)N(C)C(=O)N(C)C3=N2)CC(C)O1
InChIInChI=1S/C17H28N5O4/c1-11-8-21(9-12(2)26-11)10-13-18-15-14(22(13)6-5-7-23)16(24)20(4)17(25)19(15)3/h11-12,14,23H,5-10H2,1-4H3/q+1
InChIKeyHVJNGSMJRQKABE-UHFFFAOYSA-N
XLogP-0.81
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-8-morpholin-4-ium-4-ylidene-5H-purine-2,6-dione
CID 73329049
7-(2,3-dihydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73753838
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
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

Frequently Asked Questions

What is the IUPAC name of 8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 78203379) is 8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CC1CN(CC2=[N+](CCCO)C3C(=O)N(C)C(=O)N(C)C3=N2)CC(C)O1.
What is the InChIKey of 8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is HVJNGSMJRQKABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N5O4/c1-11-8-21(9-12(2)26-11)10-13-18-15-14(22(13)6-5-7-23)16(24)20(4)17(25)19(15)3/h11-12,14,23H,5-10H2,1-4H3/q+1.
What are the key properties of 8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 366.44 g/mol, XLogP of -0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78203379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).