3,9-dimethyl-7-(3-methylbutyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

C14H21N6O2+ — CID 167999460

IUPAC3,9-dimethyl-7-(3-methylbutyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCC1=NNC2=[N+](C1)C1C(=O)N(CCC(C)C)C(=O)N(C)C1=N2
InChIInChI=1S/C14H20N6O2/c1-8(2)5-6-19-12(21)10-11(18(4)14(19)22)15-13-17-16-9(3)7-20(10)13/h8,10H,5-7H2,1-4H3/p+1
InChIKeyJSBWNQDDOSECRP-UHFFFAOYSA-O
MW305.36 g/mol
LogP0.05
Rot. Bonds3

About 3,9-dimethyl-7-(3-methylbutyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

3,9-dimethyl-7-(3-methylbutyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (PubChem CID 167999460) has the molecular formula C14H21N6O2+ and a molecular weight of 305.36 g/mol. Its IUPAC name is 3,9-dimethyl-7-(3-methylbutyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.

Molecular Properties

Compound Name3,9-dimethyl-7-(3-methylbutyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
PubChem CID167999460
Molecular FormulaC14H21N6O2+
Molecular Weight305.36 g/mol
Exact Mass305.17
IUPAC Name3,9-dimethyl-7-(3-methylbutyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCC1=NNC2=[N+](C1)C1C(=O)N(CCC(C)C)C(=O)N(C)C1=N2
InChIInChI=1S/C14H20N6O2/c1-8(2)5-6-19-12(21)10-11(18(4)14(19)22)15-13-17-16-9(3)7-20(10)13/h8,10H,5-7H2,1-4H3/p+1
InChIKeyJSBWNQDDOSECRP-UHFFFAOYSA-O
XLogP0.05
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
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
3-Methyl-7-(3-methylbutyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione
CID 45022527
8-amino-7-butyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 72741053
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
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
1-(3,3-Dimethyl-2-oxobutyl)-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73280323
1-(3,3-Dimethyl-2-oxobutyl)-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73326777
1,3,4,7,9-Pentamethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73327416

Frequently Asked Questions

What is the IUPAC name of 3,9-dimethyl-7-(3-methylbutyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The IUPAC name of 3,9-dimethyl-7-(3-methylbutyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (CID 167999460) is 3,9-dimethyl-7-(3-methylbutyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.
What is the SMILES notation for 3,9-dimethyl-7-(3-methylbutyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The canonical SMILES for 3,9-dimethyl-7-(3-methylbutyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is CC1=NNC2=[N+](C1)C1C(=O)N(CCC(C)C)C(=O)N(C)C1=N2.
What is the InChIKey of 3,9-dimethyl-7-(3-methylbutyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The InChIKey is JSBWNQDDOSECRP-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20N6O2/c1-8(2)5-6-19-12(21)10-11(18(4)14(19)22)15-13-17-16-9(3)7-20(10)13/h8,10H,5-7H2,1-4H3/p+1.
What are the key properties of 3,9-dimethyl-7-(3-methylbutyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
3,9-dimethyl-7-(3-methylbutyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione has a molecular weight of 305.36 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethyl-7-(3-methylbutyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is sourced from PubChem (CID 167999460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).