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

C17H27N6O3+ — CID 73393970

IUPAC1-(3-hydroxypropyl)-3,9-dimethyl-7-pentyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCCCCCN1C(=O)C2C(=NC3=[N+]2CC(C)=NN3CCCO)N(C)C1=O
InChIInChI=1S/C17H27N6O3/c1-4-5-6-8-21-15(25)13-14(20(3)17(21)26)18-16-22(13)11-12(2)19-23(16)9-7-10-24/h13,24H,4-11H2,1-3H3/q+1
InChIKeyWNITUGGXNKBNOF-UHFFFAOYSA-N
MW363.44 g/mol
LogP0.29
Rot. Bonds7

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

1-(3-hydroxypropyl)-3,9-dimethyl-7-pentyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (PubChem CID 73393970) has the molecular formula C17H27N6O3+ and a molecular weight of 363.44 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3,9-dimethyl-7-pentyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3,9-dimethyl-7-pentyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
PubChem CID73393970
Molecular FormulaC17H27N6O3+
Molecular Weight363.44 g/mol
Exact Mass363.21
IUPAC Name1-(3-hydroxypropyl)-3,9-dimethyl-7-pentyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCCCCCN1C(=O)C2C(=NC3=[N+]2CC(C)=NN3CCCO)N(C)C1=O
InChIInChI=1S/C17H27N6O3/c1-4-5-6-8-21-15(25)13-14(20(3)17(21)26)18-16-22(13)11-12(2)19-23(16)9-7-10-24/h13,24H,4-11H2,1-3H3/q+1
InChIKeyWNITUGGXNKBNOF-UHFFFAOYSA-N
XLogP0.29
TPSA91.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 50.29
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

1,7-dibutyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999435
1-hexyl-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999674
7-butyl-3,9-dimethyl-1-(2-methylprop-2-enyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999438
1-butyl-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999344
3,9-dimethyl-1-(2-morpholin-4-ylethyl)-7-propyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999423
3,9-dimethyl-1-(2-piperidin-1-ylethyl)-7-propyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999422
1-ethyl-3,9-dimethyl-7-(2-methylprop-2-enyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167998156
2-(3,7,9-trimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetic acid
CID 167999361
3,7,9-trimethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73329036
1-butyl-3-tert-butyl-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999586
2-decyl-4-methyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione
CID 78302962
4-methyl-2-octyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione
CID 78294576

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3,9-dimethyl-7-pentyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The IUPAC name of 1-(3-hydroxypropyl)-3,9-dimethyl-7-pentyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (CID 73393970) is 1-(3-hydroxypropyl)-3,9-dimethyl-7-pentyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.
What is the SMILES notation for 1-(3-hydroxypropyl)-3,9-dimethyl-7-pentyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The canonical SMILES for 1-(3-hydroxypropyl)-3,9-dimethyl-7-pentyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is CCCCCN1C(=O)C2C(=NC3=[N+]2CC(C)=NN3CCCO)N(C)C1=O.
What is the InChIKey of 1-(3-hydroxypropyl)-3,9-dimethyl-7-pentyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The InChIKey is WNITUGGXNKBNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N6O3/c1-4-5-6-8-21-15(25)13-14(20(3)17(21)26)18-16-22(13)11-12(2)19-23(16)9-7-10-24/h13,24H,4-11H2,1-3H3/q+1.
What are the key properties of 1-(3-hydroxypropyl)-3,9-dimethyl-7-pentyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
1-(3-hydroxypropyl)-3,9-dimethyl-7-pentyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione has a molecular weight of 363.44 g/mol, XLogP of 0.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3,9-dimethyl-7-pentyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is sourced from PubChem (CID 73393970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).