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

C17H25N6O4+ — CID 73328000

IUPACethyl 2-(7-butyl-3,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetate
SMILESCCCCN1C(=O)C2C(=NC3=[N+]2CC(C)=NN3CC(=O)OCC)N(C)C1=O
InChIInChI=1S/C17H25N6O4/c1-5-7-8-21-15(25)13-14(20(4)17(21)26)18-16-22(13)9-11(3)19-23(16)10-12(24)27-6-2/h13H,5-10H2,1-4H3/q+1
InChIKeySDVARINKAGNSHQ-UHFFFAOYSA-N
MW377.43 g/mol
LogP0.08
Rot. Bonds6

About 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

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 (PubChem CID 73328000) has the molecular formula C17H25N6O4+ and a molecular weight of 377.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 2-(7-butyl-3,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetate
PubChem CID73328000
Molecular FormulaC17H25N6O4+
Molecular Weight377.43 g/mol
Exact Mass377.19
IUPAC Nameethyl 2-(7-butyl-3,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetate
SMILESCCCCN1C(=O)C2C(=NC3=[N+]2CC(C)=NN3CC(=O)OCC)N(C)C1=O
InChIInChI=1S/C17H25N6O4/c1-5-7-8-21-15(25)13-14(20(4)17(21)26)18-16-22(13)9-11(3)19-23(16)10-12(24)27-6-2/h13H,5-10H2,1-4H3/q+1
InChIKeySDVARINKAGNSHQ-UHFFFAOYSA-N
XLogP0.08
TPSA97.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-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
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
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
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
7-Butyl-1-ethyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73393966
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
ethyl 4-[[7-(2-ethoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74730933
ethyl 4-[[7-(2-methoxy-2-oxoethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74740441
ethyl 4-[[7-(2-ethoxy-2-oxoethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74742701

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCN1C(=O)C2C(=NC3=[N+]2CC(C)=NN3CC(=O)OCC)N(C)C1=O.
What is the InChIKey of 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?
The InChIKey is SDVARINKAGNSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N6O4/c1-5-7-8-21-15(25)13-14(20(4)17(21)26)18-16-22(13)9-11(3)19-23(16)10-12(24)27-6-2/h13H,5-10H2,1-4H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 377.43 g/mol, XLogP of 0.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 73328000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).