2-(3,9-dimethyl-6,8-dioxo-7-pentyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetamide

C16H24N7O3+ — CID 167999447

IUPAC2-(3,9-dimethyl-6,8-dioxo-7-pentyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetamide
SMILESCCCCCN1C(=O)C2C(=NC3=[N+]2CC(C)=NN3CC(N)=O)N(C)C1=O
InChIInChI=1S/C16H23N7O3/c1-4-5-6-7-21-14(25)12-13(20(3)16(21)26)18-15-22(12)8-10(2)19-23(15)9-11(17)24/h12H,4-9H2,1-3H3,(H-,17,24)/p+1
InChIKeyZIDAKJUKKKHVCL-UHFFFAOYSA-O
MW362.41 g/mol
LogP-0.60
Rot. Bonds6

About 2-(3,9-dimethyl-6,8-dioxo-7-pentyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetamide

2-(3,9-dimethyl-6,8-dioxo-7-pentyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetamide (PubChem CID 167999447) has the molecular formula C16H24N7O3+ and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-(3,9-dimethyl-6,8-dioxo-7-pentyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetamide.

Molecular Properties

Compound Name2-(3,9-dimethyl-6,8-dioxo-7-pentyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetamide
PubChem CID167999447
Molecular FormulaC16H24N7O3+
Molecular Weight362.41 g/mol
Exact Mass362.19
IUPAC Name2-(3,9-dimethyl-6,8-dioxo-7-pentyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetamide
SMILESCCCCCN1C(=O)C2C(=NC3=[N+]2CC(C)=NN3CC(N)=O)N(C)C1=O
InChIInChI=1S/C16H23N7O3/c1-4-5-6-7-21-14(25)12-13(20(3)16(21)26)18-15-22(12)8-10(2)19-23(15)9-11(17)24/h12H,4-9H2,1-3H3,(H-,17,24)/p+1
InChIKeyZIDAKJUKKKHVCL-UHFFFAOYSA-O
XLogP-0.60
TPSA114.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
4-Tert-butyl-6,12-dimethyl-4,6,10,11-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),11-diene-3,5-dione
CID 58245026
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
5-(3-Oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-1,3-diazinane-2,4-dione
CID 166036165
8-[(2Z)-2-butan-2-ylidenehydrazinyl]-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 45045930
8-amino-1,3-dimethyl-7-pentyl-5H-purin-7-ium-2,6-dione
CID 72741054
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
3,7,9-Trimethyl-1-(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73258148
7-ethyl-1,3-dimethyl-8-(pentylamino)-5H-purin-7-ium-2,6-dione
CID 73263291
1-Ethyl-3,4,9-trimethyl-7-propyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73280322

Frequently Asked Questions

What is the IUPAC name of 2-(3,9-dimethyl-6,8-dioxo-7-pentyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetamide?
The IUPAC name of 2-(3,9-dimethyl-6,8-dioxo-7-pentyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetamide (CID 167999447) is 2-(3,9-dimethyl-6,8-dioxo-7-pentyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetamide.
What is the SMILES notation for 2-(3,9-dimethyl-6,8-dioxo-7-pentyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetamide?
The canonical SMILES for 2-(3,9-dimethyl-6,8-dioxo-7-pentyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetamide is CCCCCN1C(=O)C2C(=NC3=[N+]2CC(C)=NN3CC(N)=O)N(C)C1=O.
What is the InChIKey of 2-(3,9-dimethyl-6,8-dioxo-7-pentyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetamide?
The InChIKey is ZIDAKJUKKKHVCL-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23N7O3/c1-4-5-6-7-21-14(25)12-13(20(3)16(21)26)18-15-22(12)8-10(2)19-23(15)9-11(17)24/h12H,4-9H2,1-3H3,(H-,17,24)/p+1.
What are the key properties of 2-(3,9-dimethyl-6,8-dioxo-7-pentyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetamide?
2-(3,9-dimethyl-6,8-dioxo-7-pentyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetamide has a molecular weight of 362.41 g/mol, XLogP of -0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,9-dimethyl-6,8-dioxo-7-pentyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetamide is sourced from PubChem (CID 167999447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).