3,9-dimethyl-1,7-bis(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

C21H33N8O4+ — CID 73329038

IUPAC3,9-dimethyl-1,7-bis(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCC1=NN(CCN2CCOCC2)C2=[N+](C1)C1C(=O)N(CCN3CCOCC3)C(=O)N(C)C1=N2
InChIInChI=1S/C21H33N8O4/c1-16-15-28-17-18(22-20(28)29(23-16)6-4-26-9-13-33-14-10-26)24(2)21(31)27(19(17)30)5-3-25-7-11-32-12-8-25/h17H,3-15H2,1-2H3/q+1
InChIKeyXKICYEAPTINBOB-UHFFFAOYSA-N
MW461.55 g/mol
LogP-1.61
Rot. Bonds6

About 3,9-dimethyl-1,7-bis(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

3,9-dimethyl-1,7-bis(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (PubChem CID 73329038) has the molecular formula C21H33N8O4+ and a molecular weight of 461.55 g/mol. Its IUPAC name is 3,9-dimethyl-1,7-bis(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.

Molecular Properties

Compound Name3,9-dimethyl-1,7-bis(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
PubChem CID73329038
Molecular FormulaC21H33N8O4+
Molecular Weight461.55 g/mol
Exact Mass461.26
IUPAC Name3,9-dimethyl-1,7-bis(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCC1=NN(CCN2CCOCC2)C2=[N+](C1)C1C(=O)N(CCN3CCOCC3)C(=O)N(C)C1=N2
InChIInChI=1S/C21H33N8O4/c1-16-15-28-17-18(22-20(28)29(23-16)6-4-26-9-13-33-14-10-26)24(2)21(31)27(19(17)30)5-3-25-7-11-32-12-8-25/h17H,3-15H2,1-2H3/q+1
InChIKeyXKICYEAPTINBOB-UHFFFAOYSA-N
XLogP-1.61
TPSA96.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 5-1.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3,4,9-Trimethyl-1,7-bis(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73284017
3,9-Dimethyl-1,7-bis(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73284324
3-Tert-butyl-7,9-dimethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73326806
3,4,9-Trimethyl-1,7-bis(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73326816
7-Butyl-1-(2-ethoxyethyl)-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73327999
Ethyl 2-(7-butyl-3,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetate
CID 73328000
3,9-dimethyl-7-(2-morpholin-4-ylethyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73328027
3,7,9-Trimethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73329036
3,4,7,9-Tetramethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73329037
8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
CID 74580979
7-(2-ethoxyethyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 74681431
ethyl 4-[[1,3-dimethyl-7-(2-morpholin-4-ylethyl)-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74740373

Frequently Asked Questions

What is the IUPAC name of 3,9-dimethyl-1,7-bis(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The IUPAC name of 3,9-dimethyl-1,7-bis(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (CID 73329038) is 3,9-dimethyl-1,7-bis(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.
What is the SMILES notation for 3,9-dimethyl-1,7-bis(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The canonical SMILES for 3,9-dimethyl-1,7-bis(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is CC1=NN(CCN2CCOCC2)C2=[N+](C1)C1C(=O)N(CCN3CCOCC3)C(=O)N(C)C1=N2.
What is the InChIKey of 3,9-dimethyl-1,7-bis(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The InChIKey is XKICYEAPTINBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N8O4/c1-16-15-28-17-18(22-20(28)29(23-16)6-4-26-9-13-33-14-10-26)24(2)21(31)27(19(17)30)5-3-25-7-11-32-12-8-25/h17H,3-15H2,1-2H3/q+1.
What are the key properties of 3,9-dimethyl-1,7-bis(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
3,9-dimethyl-1,7-bis(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione has a molecular weight of 461.55 g/mol, XLogP of -1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethyl-1,7-bis(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is sourced from PubChem (CID 73329038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).