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

C16H25N6O3+ — CID 73393944

IUPAC7-butyl-1-(3-hydroxypropyl)-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCCCCN1C(=O)C2C(=NC3=[N+]2CC(C)=NN3CCCO)N(C)C1=O
InChIInChI=1S/C16H25N6O3/c1-4-5-7-20-14(24)12-13(19(3)16(20)25)17-15-21(12)10-11(2)18-22(15)8-6-9-23/h12,23H,4-10H2,1-3H3/q+1
InChIKeyKCUSIFZMJHEJDZ-UHFFFAOYSA-N
MW349.42 g/mol
LogP-0.10
Rot. Bonds6

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

7-butyl-1-(3-hydroxypropyl)-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (PubChem CID 73393944) has the molecular formula C16H25N6O3+ and a molecular weight of 349.42 g/mol. Its IUPAC name is 7-butyl-1-(3-hydroxypropyl)-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.

Molecular Properties

Compound Name7-butyl-1-(3-hydroxypropyl)-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
PubChem CID73393944
Molecular FormulaC16H25N6O3+
Molecular Weight349.42 g/mol
Exact Mass349.20
IUPAC Name7-butyl-1-(3-hydroxypropyl)-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCCCCN1C(=O)C2C(=NC3=[N+]2CC(C)=NN3CCCO)N(C)C1=O
InChIInChI=1S/C16H25N6O3/c1-4-5-7-20-14(24)12-13(19(3)16(20)25)17-15-21(12)10-11(2)18-22(15)8-6-9-23/h12,23H,4-10H2,1-3H3/q+1
InChIKeyKCUSIFZMJHEJDZ-UHFFFAOYSA-N
XLogP-0.10
TPSA91.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 5-0.10
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

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
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
3,4,7,9-Tetramethyl-1-(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73326778
1,3,4,7,9-Pentamethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73327416
3,4,7,9-Tetramethyl-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73327417
7-Butyl-1-(2-ethoxyethyl)-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73327999
3,9-Dimethyl-7-(2-methylpropyl)-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73328007
7-Butyl-1-ethyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73393966
3,9-Dimethyl-7-(3-methylbutyl)-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73393967
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
7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74562638

Frequently Asked Questions

What is the IUPAC name of 7-butyl-1-(3-hydroxypropyl)-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The IUPAC name of 7-butyl-1-(3-hydroxypropyl)-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (CID 73393944) is 7-butyl-1-(3-hydroxypropyl)-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.
What is the SMILES notation for 7-butyl-1-(3-hydroxypropyl)-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The canonical SMILES for 7-butyl-1-(3-hydroxypropyl)-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is CCCCN1C(=O)C2C(=NC3=[N+]2CC(C)=NN3CCCO)N(C)C1=O.
What is the InChIKey of 7-butyl-1-(3-hydroxypropyl)-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The InChIKey is KCUSIFZMJHEJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N6O3/c1-4-5-7-20-14(24)12-13(19(3)16(20)25)17-15-21(12)10-11(2)18-22(15)8-6-9-23/h12,23H,4-10H2,1-3H3/q+1.
What are the key properties of 7-butyl-1-(3-hydroxypropyl)-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
7-butyl-1-(3-hydroxypropyl)-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione has a molecular weight of 349.42 g/mol, XLogP of -0.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-1-(3-hydroxypropyl)-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is sourced from PubChem (CID 73393944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).