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

C16H26N5O4+ — CID 74681431

IUPAC7-(2-ethoxyethyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
SMILESCCOCC[N+]1=C(CN2CCOCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C16H26N5O4/c1-4-24-10-7-21-12(11-20-5-8-25-9-6-20)17-14-13(21)15(22)19(3)16(23)18(14)2/h13H,4-11H2,1-3H3/q+1
InChIKeyBWCZVXAOGZKMCM-UHFFFAOYSA-N
MW352.42 g/mol
LogP-0.93
Rot. Bonds6

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

7-(2-ethoxyethyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione (PubChem CID 74681431) has the molecular formula C16H26N5O4+ and a molecular weight of 352.42 g/mol. Its IUPAC name is 7-(2-ethoxyethyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-(2-ethoxyethyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
PubChem CID74681431
Molecular FormulaC16H26N5O4+
Molecular Weight352.42 g/mol
Exact Mass352.20
IUPAC Name7-(2-ethoxyethyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
SMILESCCOCC[N+]1=C(CN2CCOCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C16H26N5O4/c1-4-24-10-7-21-12(11-20-5-8-25-9-6-20)17-14-13(21)15(22)19(3)16(23)18(14)2/h13H,4-11H2,1-3H3/q+1
InChIKeyBWCZVXAOGZKMCM-UHFFFAOYSA-N
XLogP-0.93
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 5-0.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 4090639
1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 4090640
(4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936424
(4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936425
(4R,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936426
(4R,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936427
(4S,5S)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936428
(4S,5S)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936429
(4R,5S)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936430
(4R,5S)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936431
N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)propyl]piperazine-1-carboxamide
CID 9866870
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 53237797

Frequently Asked Questions

What is the IUPAC name of 7-(2-ethoxyethyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-(2-ethoxyethyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione (CID 74681431) is 7-(2-ethoxyethyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-(2-ethoxyethyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-(2-ethoxyethyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione is CCOCC[N+]1=C(CN2CCOCC2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 7-(2-ethoxyethyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is BWCZVXAOGZKMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N5O4/c1-4-24-10-7-21-12(11-20-5-8-25-9-6-20)17-14-13(21)15(22)19(3)16(23)18(14)2/h13H,4-11H2,1-3H3/q+1.
What are the key properties of 7-(2-ethoxyethyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione?
7-(2-ethoxyethyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 352.42 g/mol, XLogP of -0.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethoxyethyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74681431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).