8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione

C14H20N5O3+ — CID 78214780

IUPAC8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione
SMILESCC1CN(CC2=NC3=[N+](C)C(=O)N(C)C(=O)C3=N2)CC(C)O1
InChIInChI=1S/C14H20N5O3/c1-8-5-19(6-9(2)22-8)7-10-15-11-12(16-10)17(3)14(21)18(4)13(11)20/h8-9H,5-7H2,1-4H3/q+1
InChIKeyRSPOFSXQJRMPDS-UHFFFAOYSA-N
MW306.35 g/mol
LogP-0.42
Rot. Bonds2

About 8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione

8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione (PubChem CID 78214780) has the molecular formula C14H20N5O3+ and a molecular weight of 306.35 g/mol. Its IUPAC name is 8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione.

Molecular Properties

Compound Name8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione
PubChem CID78214780
Molecular FormulaC14H20N5O3+
Molecular Weight306.35 g/mol
Exact Mass306.16
IUPAC Name8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione
SMILESCC1CN(CC2=NC3=[N+](C)C(=O)N(C)C(=O)C3=N2)CC(C)O1
InChIInChI=1S/C14H20N5O3/c1-8-5-19(6-9(2)22-8)7-10-15-11-12(16-10)17(3)14(21)18(4)13(11)20/h8-9H,5-7H2,1-4H3/q+1
InChIKeyRSPOFSXQJRMPDS-UHFFFAOYSA-N
XLogP-0.42
TPSA77.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-morpholin-4-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73326984
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
8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione
CID 74474245
1,3-Dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purin-3-ium-2,6-dione
CID 74562618
8-[[4-(2-Hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurin-3-ium-2,6-dione
CID 74562620
7-(2-methoxyethyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74562626
8-[(4-Ethylpiperazin-1-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione
CID 74562634
8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione
CID 74562776
7-(2-methoxyethyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 74680963
7-(2-ethoxyethyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 74681431

Frequently Asked Questions

What is the IUPAC name of 8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione?
The IUPAC name of 8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione (CID 78214780) is 8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione.
What is the SMILES notation for 8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione?
The canonical SMILES for 8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione is CC1CN(CC2=NC3=[N+](C)C(=O)N(C)C(=O)C3=N2)CC(C)O1.
What is the InChIKey of 8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione?
The InChIKey is RSPOFSXQJRMPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N5O3/c1-8-5-19(6-9(2)22-8)7-10-15-11-12(16-10)17(3)14(21)18(4)13(11)20/h8-9H,5-7H2,1-4H3/q+1.
What are the key properties of 8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione?
8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione has a molecular weight of 306.35 g/mol, XLogP of -0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione is sourced from PubChem (CID 78214780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).