2-butyl-6-(furan-2-ylmethyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione

C17H22N5O3+ — CID 73225779

IUPAC2-butyl-6-(furan-2-ylmethyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione
SMILESCCCCN1C(=O)C2C(=NC3=[N+](Cc4ccco4)CCN32)N(C)C1=O
InChIInChI=1S/C17H22N5O3/c1-3-4-7-22-15(23)13-14(19(2)17(22)24)18-16-20(8-9-21(13)16)11-12-6-5-10-25-12/h5-6,10,13H,3-4,7-9,11H2,1-2H3/q+1
InChIKeyFZQMMVCDSVMHIT-UHFFFAOYSA-N
MW344.40 g/mol
LogP0.94
Rot. Bonds5

About 2-butyl-6-(furan-2-ylmethyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione

2-butyl-6-(furan-2-ylmethyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione (PubChem CID 73225779) has the molecular formula C17H22N5O3+ and a molecular weight of 344.40 g/mol. Its IUPAC name is 2-butyl-6-(furan-2-ylmethyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione.

Molecular Properties

Compound Name2-butyl-6-(furan-2-ylmethyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione
PubChem CID73225779
Molecular FormulaC17H22N5O3+
Molecular Weight344.40 g/mol
Exact Mass344.17
IUPAC Name2-butyl-6-(furan-2-ylmethyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione
SMILESCCCCN1C(=O)C2C(=NC3=[N+](Cc4ccco4)CCN32)N(C)C1=O
InChIInChI=1S/C17H22N5O3/c1-3-4-7-22-15(23)13-14(19(2)17(22)24)18-16-20(8-9-21(13)16)11-12-6-5-10-25-12/h5-6,10,13H,3-4,7-9,11H2,1-2H3/q+1
InChIKeyFZQMMVCDSVMHIT-UHFFFAOYSA-N
XLogP0.94
TPSA72.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-9-(furan-2-ylmethyl)-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione
CID 167999638
6-(furan-2-ylmethyl)-4-methyl-2-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 74802414
6-(furan-2-ylmethyl)-4-methyl-2-[(3-methylphenyl)methyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78313595
6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78369179
1,7-dibutyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999435
2-(9-benzyl-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-3-yl)acetamide
CID 73280970
3,9-bis[(E)-but-2-enyl]-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione
CID 167999732
7-[(4-fluorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78212695
2-butyl-6-ethyl-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73281012
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-(3-hydroxypropyl)-3,9-dimethyl-7-pentyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73393970
1-butyl-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999344

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-(furan-2-ylmethyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione?
The IUPAC name of 2-butyl-6-(furan-2-ylmethyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione (CID 73225779) is 2-butyl-6-(furan-2-ylmethyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione.
What is the SMILES notation for 2-butyl-6-(furan-2-ylmethyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione?
The canonical SMILES for 2-butyl-6-(furan-2-ylmethyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione is CCCCN1C(=O)C2C(=NC3=[N+](Cc4ccco4)CCN32)N(C)C1=O.
What is the InChIKey of 2-butyl-6-(furan-2-ylmethyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione?
The InChIKey is FZQMMVCDSVMHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N5O3/c1-3-4-7-22-15(23)13-14(19(2)17(22)24)18-16-20(8-9-21(13)16)11-12-6-5-10-25-12/h5-6,10,13H,3-4,7-9,11H2,1-2H3/q+1.
What are the key properties of 2-butyl-6-(furan-2-ylmethyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione?
2-butyl-6-(furan-2-ylmethyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione has a molecular weight of 344.40 g/mol, XLogP of 0.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-(furan-2-ylmethyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione is sourced from PubChem (CID 73225779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).