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

C15H22N7O3+ — CID 167999440

IUPAC2-(7-butyl-3,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetamide
SMILESCCCCN1C(=O)C2C(=NC3=[N+]2CC(C)=NN3CC(N)=O)N(C)C1=O
InChIInChI=1S/C15H21N7O3/c1-4-5-6-20-13(24)11-12(19(3)15(20)25)17-14-21(11)7-9(2)18-22(14)8-10(16)23/h11H,4-8H2,1-3H3,(H-,16,23)/p+1
InChIKeyLFAKPBFKPWADSU-UHFFFAOYSA-O
MW348.39 g/mol
LogP-0.99
Rot. Bonds5

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

2-(7-butyl-3,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetamide (PubChem CID 167999440) has the molecular formula C15H22N7O3+ and a molecular weight of 348.39 g/mol. Its IUPAC name is 2-(7-butyl-3,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetamide.

Molecular Properties

Compound Name2-(7-butyl-3,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetamide
PubChem CID167999440
Molecular FormulaC15H22N7O3+
Molecular Weight348.39 g/mol
Exact Mass348.18
IUPAC Name2-(7-butyl-3,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetamide
SMILESCCCCN1C(=O)C2C(=NC3=[N+]2CC(C)=NN3CC(N)=O)N(C)C1=O
InChIInChI=1S/C15H21N7O3/c1-4-5-6-20-13(24)11-12(19(3)15(20)25)17-14-21(11)7-9(2)18-22(14)8-10(16)23/h11H,4-8H2,1-3H3,(H-,16,23)/p+1
InChIKeyLFAKPBFKPWADSU-UHFFFAOYSA-O
XLogP-0.99
TPSA114.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
3-butyl-8-ethyl-1-methyl-5,7-dihydro-4H-purine-2,6-dione
CID 132198786
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
4a,6,7,8-tetrahydro-1H-purino[7,8-a]pyrimidine-2,4-dione
CID 161029738
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
(4S,5R)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione
CID 1491854
(4S,5S)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione
CID 1491855
(4R,5R)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione
CID 1491856
(4R,5S)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione
CID 1491857

Frequently Asked Questions

What is the IUPAC name of 2-(7-butyl-3,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetamide?
The IUPAC name of 2-(7-butyl-3,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetamide (CID 167999440) is 2-(7-butyl-3,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetamide.
What is the SMILES notation for 2-(7-butyl-3,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetamide?
The canonical SMILES for 2-(7-butyl-3,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetamide is CCCCN1C(=O)C2C(=NC3=[N+]2CC(C)=NN3CC(N)=O)N(C)C1=O.
What is the InChIKey of 2-(7-butyl-3,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetamide?
The InChIKey is LFAKPBFKPWADSU-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21N7O3/c1-4-5-6-20-13(24)11-12(19(3)15(20)25)17-14-21(11)7-9(2)18-22(14)8-10(16)23/h11H,4-8H2,1-3H3,(H-,16,23)/p+1.
What are the key properties of 2-(7-butyl-3,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetamide?
2-(7-butyl-3,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetamide has a molecular weight of 348.39 g/mol, XLogP of -0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-butyl-3,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetamide is sourced from PubChem (CID 167999440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).