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

C12H17N6O2+ — CID 73327416

IUPAC1,3,4,7,9-pentamethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCC1=NN(C)C2=[N+](C1C)C1C(=O)N(C)C(=O)N(C)C1=N2
InChIInChI=1S/C12H17N6O2/c1-6-7(2)18-8-9(13-11(18)17(5)14-6)15(3)12(20)16(4)10(8)19/h7-8H,1-5H3/q+1
InChIKeyGGPHUYNOUNWCRA-UHFFFAOYSA-N
MW277.31 g/mol
LogP-0.63
Rot. Bonds

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

1,3,4,7,9-pentamethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (PubChem CID 73327416) has the molecular formula C12H17N6O2+ and a molecular weight of 277.31 g/mol. Its IUPAC name is 1,3,4,7,9-pentamethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.

Molecular Properties

Compound Name1,3,4,7,9-pentamethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
PubChem CID73327416
Molecular FormulaC12H17N6O2+
Molecular Weight277.31 g/mol
Exact Mass277.14
IUPAC Name1,3,4,7,9-pentamethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCC1=NN(C)C2=[N+](C1C)C1C(=O)N(C)C(=O)N(C)C1=N2
InChIInChI=1S/C12H17N6O2/c1-6-7(2)18-8-9(13-11(18)17(5)14-6)15(3)12(20)16(4)10(8)19/h7-8H,1-5H3/q+1
InChIKeyGGPHUYNOUNWCRA-UHFFFAOYSA-N
XLogP-0.63
TPSA71.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 5-0.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,3,4,7,9-pentamethyl-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

9-(2-Bromoethyl)-1,3-dimethyltetrahydropyrimido[2,1-f]purinedione
CID 129834678
1,3,8,9-Tetramethyl-4,5-dihydropurine-2,6-dione
CID 58099721
7-Tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 58244996
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-tert-butyl-3-ethyl-1-propyl-5H-purine-2,6-dione
CID 153310945
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
1,3,9-trimethyl-5H-purin-9-ium-2,6-dione
CID 71302017

Frequently Asked Questions

What is the IUPAC name of 1,3,4,7,9-pentamethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The IUPAC name of 1,3,4,7,9-pentamethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (CID 73327416) is 1,3,4,7,9-pentamethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.
What is the SMILES notation for 1,3,4,7,9-pentamethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The canonical SMILES for 1,3,4,7,9-pentamethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is CC1=NN(C)C2=[N+](C1C)C1C(=O)N(C)C(=O)N(C)C1=N2.
What is the InChIKey of 1,3,4,7,9-pentamethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The InChIKey is GGPHUYNOUNWCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N6O2/c1-6-7(2)18-8-9(13-11(18)17(5)14-6)15(3)12(20)16(4)10(8)19/h7-8H,1-5H3/q+1.
What are the key properties of 1,3,4,7,9-pentamethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
1,3,4,7,9-pentamethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione has a molecular weight of 277.31 g/mol, XLogP of -0.63, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,7,9-pentamethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is sourced from PubChem (CID 73327416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).