7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione

C15H24N5O5+ — CID 78202784

IUPAC7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(CN3CCOCC3)=[N+]2CC(O)CO)N(C)C1=O
InChIInChI=1S/C15H24N5O5/c1-17-13-12(14(23)18(2)15(17)24)20(7-10(22)9-21)11(16-13)8-19-3-5-25-6-4-19/h10,12,21-22H,3-9H2,1-2H3/q+1
InChIKeyXOOZLLGYAUEDTC-UHFFFAOYSA-N
MW354.39 g/mol
LogP-2.61
Rot. Bonds5

About 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione

7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione (PubChem CID 78202784) has the molecular formula C15H24N5O5+ and a molecular weight of 354.39 g/mol. Its IUPAC name is 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
PubChem CID78202784
Molecular FormulaC15H24N5O5+
Molecular Weight354.39 g/mol
Exact Mass354.18
IUPAC Name7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(CN3CCOCC3)=[N+]2CC(O)CO)N(C)C1=O
InChIInChI=1S/C15H24N5O5/c1-17-13-12(14(23)18(2)15(17)24)20(7-10(22)9-21)11(16-13)8-19-3-5-25-6-4-19/h10,12,21-22H,3-9H2,1-2H3/q+1
InChIKeyXOOZLLGYAUEDTC-UHFFFAOYSA-N
XLogP-2.61
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 5-2.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-(2,3-Dihydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 11608561
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

Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione (CID 78202784) is 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC(CN3CCOCC3)=[N+]2CC(O)CO)N(C)C1=O.
What is the InChIKey of 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is XOOZLLGYAUEDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N5O5/c1-17-13-12(14(23)18(2)15(17)24)20(7-10(22)9-21)11(16-13)8-19-3-5-25-6-4-19/h10,12,21-22H,3-9H2,1-2H3/q+1.
What are the key properties of 7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione?
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 354.39 g/mol, XLogP of -2.61, 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)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78202784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).