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

C17H28N5O5+ — CID 74581004

IUPAC7-(2,3-dihydroxypropyl)-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCC1CN(CC2=[N+](CC(O)CO)C3C(=O)N(C)C(=O)N(C)C3=N2)CC(C)O1
InChIInChI=1S/C17H28N5O5/c1-10-5-21(6-11(2)27-10)8-13-18-15-14(22(13)7-12(24)9-23)16(25)20(4)17(26)19(15)3/h10-12,14,23-24H,5-9H2,1-4H3/q+1
InChIKeyCYCJZWUXIHERGB-UHFFFAOYSA-N
MW382.44 g/mol
LogP-1.84
Rot. Bonds5

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

7-(2,3-dihydroxypropyl)-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 74581004) has the molecular formula C17H28N5O5+ and a molecular weight of 382.44 g/mol. Its IUPAC name is 7-(2,3-dihydroxypropyl)-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-(2,3-dihydroxypropyl)-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID74581004
Molecular FormulaC17H28N5O5+
Molecular Weight382.44 g/mol
Exact Mass382.21
IUPAC Name7-(2,3-dihydroxypropyl)-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCC1CN(CC2=[N+](CC(O)CO)C3C(=O)N(C)C(=O)N(C)C3=N2)CC(C)O1
InChIInChI=1S/C17H28N5O5/c1-10-5-21(6-11(2)27-10)8-13-18-15-14(22(13)7-12(24)9-23)16(25)20(4)17(26)19(15)3/h10-12,14,23-24H,5-9H2,1-4H3/q+1
InChIKeyCYCJZWUXIHERGB-UHFFFAOYSA-N
XLogP-1.84
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 5-1.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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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
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(propylamino)-5H-purin-7-ium-2,6-dione
CID 73327314
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
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 7-(2,3-dihydroxypropyl)-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-(2,3-dihydroxypropyl)-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 74581004) is 7-(2,3-dihydroxypropyl)-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-(2,3-dihydroxypropyl)-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-(2,3-dihydroxypropyl)-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CC1CN(CC2=[N+](CC(O)CO)C3C(=O)N(C)C(=O)N(C)C3=N2)CC(C)O1.
What is the InChIKey of 7-(2,3-dihydroxypropyl)-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is CYCJZWUXIHERGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N5O5/c1-10-5-21(6-11(2)27-10)8-13-18-15-14(22(13)7-12(24)9-23)16(25)20(4)17(26)19(15)3/h10-12,14,23-24H,5-9H2,1-4H3/q+1.
What are the key properties of 7-(2,3-dihydroxypropyl)-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-(2,3-dihydroxypropyl)-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 382.44 g/mol, XLogP of -1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dihydroxypropyl)-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74581004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).