4,7-dimethyl-2-(2-oxopropyl)-6-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

C15H18N5O3+ — CID 78413521

IUPAC4,7-dimethyl-2-(2-oxopropyl)-6-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESC=CCn1c(C)c[n+]2c1N=C1C2C(=O)N(CC(C)=O)C(=O)N1C
InChIInChI=1S/C15H18N5O3/c1-5-6-18-9(2)7-19-11-12(16-14(18)19)17(4)15(23)20(13(11)22)8-10(3)21/h5,7,11H,1,6,8H2,2-4H3/q+1
InChIKeyYTMNNSKSODMATE-UHFFFAOYSA-N
MW316.34 g/mol
LogP0.34
Rot. Bonds4

About 4,7-dimethyl-2-(2-oxopropyl)-6-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

4,7-dimethyl-2-(2-oxopropyl)-6-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (PubChem CID 78413521) has the molecular formula C15H18N5O3+ and a molecular weight of 316.34 g/mol. Its IUPAC name is 4,7-dimethyl-2-(2-oxopropyl)-6-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.

Molecular Properties

Compound Name4,7-dimethyl-2-(2-oxopropyl)-6-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
PubChem CID78413521
Molecular FormulaC15H18N5O3+
Molecular Weight316.34 g/mol
Exact Mass316.14
IUPAC Name4,7-dimethyl-2-(2-oxopropyl)-6-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESC=CCn1c(C)c[n+]2c1N=C1C2C(=O)N(CC(C)=O)C(=O)N1C
InChIInChI=1S/C15H18N5O3/c1-5-6-18-9(2)7-19-11-12(16-14(18)19)17(4)15(23)20(13(11)22)8-10(3)21/h5,7,11H,1,6,8H2,2-4H3/q+1
InChIKeyYTMNNSKSODMATE-UHFFFAOYSA-N
XLogP0.34
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,7-dimethyl-2-(2-oxopropyl)-6-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

6-(3-methoxypropyl)-4,7-dimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328381
6-(2-methoxyethyl)-4,7-dimethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78305242
ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-6-yl]benzoate
CID 78370450
6-cyclopentyl-4,7-dimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78411573
methyl 2-[6-(3-methoxypropyl)-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl]acetate
CID 73328385
2-butyl-6-ethyl-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73281012
2,6-bis(2-methoxyethyl)-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328374
methyl 3-(4,7-dimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate
CID 73326742
ethyl 2-[4,7-dimethyl-2-(3-methylbutyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl]acetate
CID 73281605
6-(furan-2-ylmethyl)-4,7-dimethyl-2-phenacyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73452004
6-(2-hydroxyethyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328672
6-butyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 85441007

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-2-(2-oxopropyl)-6-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The IUPAC name of 4,7-dimethyl-2-(2-oxopropyl)-6-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (CID 78413521) is 4,7-dimethyl-2-(2-oxopropyl)-6-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.
What is the SMILES notation for 4,7-dimethyl-2-(2-oxopropyl)-6-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The canonical SMILES for 4,7-dimethyl-2-(2-oxopropyl)-6-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is C=CCn1c(C)c[n+]2c1N=C1C2C(=O)N(CC(C)=O)C(=O)N1C.
What is the InChIKey of 4,7-dimethyl-2-(2-oxopropyl)-6-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The InChIKey is YTMNNSKSODMATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N5O3/c1-5-6-18-9(2)7-19-11-12(16-14(18)19)17(4)15(23)20(13(11)22)8-10(3)21/h5,7,11H,1,6,8H2,2-4H3/q+1.
What are the key properties of 4,7-dimethyl-2-(2-oxopropyl)-6-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
4,7-dimethyl-2-(2-oxopropyl)-6-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione has a molecular weight of 316.34 g/mol, XLogP of 0.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-2-(2-oxopropyl)-6-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is sourced from PubChem (CID 78413521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).