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

C14H22N5O3+ — CID 78208140

IUPAC7-ethyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
SMILESCC[N+]1=C(CN2CCOCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C14H22N5O3/c1-4-19-10(9-18-5-7-22-8-6-18)15-12-11(19)13(20)17(3)14(21)16(12)2/h11H,4-9H2,1-3H3/q+1
InChIKeyPPZPNQODKBRFJG-UHFFFAOYSA-N
MW308.36 g/mol
LogP-0.95
Rot. Bonds3

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

7-ethyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione (PubChem CID 78208140) has the molecular formula C14H22N5O3+ and a molecular weight of 308.36 g/mol. Its IUPAC name is 7-ethyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-ethyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
PubChem CID78208140
Molecular FormulaC14H22N5O3+
Molecular Weight308.36 g/mol
Exact Mass308.17
IUPAC Name7-ethyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
SMILESCC[N+]1=C(CN2CCOCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C14H22N5O3/c1-4-19-10(9-18-5-7-22-8-6-18)15-12-11(19)13(20)17(3)14(21)16(12)2/h11H,4-9H2,1-3H3/q+1
InChIKeyPPZPNQODKBRFJG-UHFFFAOYSA-N
XLogP-0.95
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 5-0.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3,6-Trimethyl-7-methoxy-2,4-dioxo-tetrahydro-pteridin
CID 129656934
9-(2-Bromoethyl)-1,3-dimethyltetrahydropyrimido[2,1-f]purinedione
CID 129834678
8-(methoxymethyl)-1-methyl-3-(2-methylpropyl)-5H-purine-2,6-dione
CID 24870923
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

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-ethyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione (CID 78208140) is 7-ethyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-ethyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-ethyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione is CC[N+]1=C(CN2CCOCC2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 7-ethyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is PPZPNQODKBRFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N5O3/c1-4-19-10(9-18-5-7-22-8-6-18)15-12-11(19)13(20)17(3)14(21)16(12)2/h11H,4-9H2,1-3H3/q+1.
What are the key properties of 7-ethyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione?
7-ethyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 308.36 g/mol, XLogP of -0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78208140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).