7-butyl-1-ethyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

C15H23N6O2+ — CID 73393966

IUPAC7-butyl-1-ethyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCCCCN1C(=O)C2C(=NC3=[N+]2CC(C)=NN3CC)N(C)C1=O
InChIInChI=1S/C15H23N6O2/c1-5-7-8-19-13(22)11-12(18(4)15(19)23)16-14-20(11)9-10(3)17-21(14)6-2/h11H,5-9H2,1-4H3/q+1
InChIKeyJXDIADOJNBNJIT-UHFFFAOYSA-N
MW319.39 g/mol
LogP0.54
Rot. Bonds4

About 7-butyl-1-ethyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

7-butyl-1-ethyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (PubChem CID 73393966) has the molecular formula C15H23N6O2+ and a molecular weight of 319.39 g/mol. Its IUPAC name is 7-butyl-1-ethyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.

Molecular Properties

Compound Name7-butyl-1-ethyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
PubChem CID73393966
Molecular FormulaC15H23N6O2+
Molecular Weight319.39 g/mol
Exact Mass319.19
IUPAC Name7-butyl-1-ethyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCCCCN1C(=O)C2C(=NC3=[N+]2CC(C)=NN3CC)N(C)C1=O
InChIInChI=1S/C15H23N6O2/c1-5-7-8-19-13(22)11-12(18(4)15(19)23)16-14-20(11)9-10(3)17-21(14)6-2/h11H,5-9H2,1-4H3/q+1
InChIKeyJXDIADOJNBNJIT-UHFFFAOYSA-N
XLogP0.54
TPSA71.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-butyl-1-ethyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-Tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 58244996
N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide;hydrochloride
CID 67592023
7-Ethyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 68345617
Ethane;3,7,9-trimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 143778550
Ethane;3,7,9-trimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 143778578
1,3,7-Trimethyl-8-propan-2-yl-4,5-dihydropurine-2,6-dione
CID 153137216
8-(dimethylamino)-3-ethyl-1-propyl-5H-purine-2,6-dione
CID 163663150
N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)propyl]piperazine-1-carboxamide
CID 9866870
N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide
CID 67592024
8-amino-7-butyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 72741053
1,7-dimethyl-3-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
CID 73096856
3,7,9-Trimethyl-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73257871

Frequently Asked Questions

What is the IUPAC name of 7-butyl-1-ethyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The IUPAC name of 7-butyl-1-ethyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (CID 73393966) is 7-butyl-1-ethyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.
What is the SMILES notation for 7-butyl-1-ethyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The canonical SMILES for 7-butyl-1-ethyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is CCCCN1C(=O)C2C(=NC3=[N+]2CC(C)=NN3CC)N(C)C1=O.
What is the InChIKey of 7-butyl-1-ethyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The InChIKey is JXDIADOJNBNJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N6O2/c1-5-7-8-19-13(22)11-12(18(4)15(19)23)16-14-20(11)9-10(3)17-21(14)6-2/h11H,5-9H2,1-4H3/q+1.
What are the key properties of 7-butyl-1-ethyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
7-butyl-1-ethyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione has a molecular weight of 319.39 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-1-ethyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is sourced from PubChem (CID 73393966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).