ethyl 2-[4,7-dimethyl-2-(3-methylbutyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl]acetate

C18H26N5O4+ — CID 73281605

IUPACethyl 2-[4,7-dimethyl-2-(3-methylbutyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl]acetate
SMILESCCOC(=O)Cn1c(C)c[n+]2c1N=C1C2C(=O)N(CCC(C)C)C(=O)N1C
InChIInChI=1S/C18H26N5O4/c1-6-27-13(24)10-22-12(4)9-23-14-15(19-17(22)23)20(5)18(26)21(16(14)25)8-7-11(2)3/h9,11,14H,6-8,10H2,1-5H3/q+1
InChIKeyMJVNVMWVYLOFRI-UHFFFAOYSA-N
MW376.44 g/mol
LogP1.17
Rot. Bonds6

About ethyl 2-[4,7-dimethyl-2-(3-methylbutyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl]acetate

ethyl 2-[4,7-dimethyl-2-(3-methylbutyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl]acetate (PubChem CID 73281605) has the molecular formula C18H26N5O4+ and a molecular weight of 376.44 g/mol. Its IUPAC name is ethyl 2-[4,7-dimethyl-2-(3-methylbutyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,7-dimethyl-2-(3-methylbutyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl]acetate
PubChem CID73281605
Molecular FormulaC18H26N5O4+
Molecular Weight376.44 g/mol
Exact Mass376.20
IUPAC Nameethyl 2-[4,7-dimethyl-2-(3-methylbutyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl]acetate
SMILESCCOC(=O)Cn1c(C)c[n+]2c1N=C1C2C(=O)N(CCC(C)C)C(=O)N1C
InChIInChI=1S/C18H26N5O4/c1-6-27-13(24)10-22-12(4)9-23-14-15(19-17(22)23)20(5)18(26)21(16(14)25)8-7-11(2)3/h9,11,14H,6-8,10H2,1-5H3/q+1
InChIKeyMJVNVMWVYLOFRI-UHFFFAOYSA-N
XLogP1.17
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[4,7-dimethyl-2-(3-methylbutyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl]acetate with MolForge

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Related Compounds

ethyl 3-(6-butan-2-yl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate
CID 73448608
methyl 3-(4,7-dimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate
CID 73326742
6-cyclopentyl-4,7-dimethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78508191
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 2-[6-(3-methoxypropyl)-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl]acetate
CID 73328385
ethyl 3-(6-cyclohexyl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate
CID 73284214
4,7-dimethyl-2-(2-oxopropyl)-6-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78413521
6-ethyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73326730
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-(2-ethoxyphenyl)-4,7-dimethyl-2-(2-methylpropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78461475

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,7-dimethyl-2-(3-methylbutyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl]acetate?
The IUPAC name of ethyl 2-[4,7-dimethyl-2-(3-methylbutyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl]acetate (CID 73281605) is ethyl 2-[4,7-dimethyl-2-(3-methylbutyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl]acetate.
What is the SMILES notation for ethyl 2-[4,7-dimethyl-2-(3-methylbutyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl]acetate?
The canonical SMILES for ethyl 2-[4,7-dimethyl-2-(3-methylbutyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl]acetate is CCOC(=O)Cn1c(C)c[n+]2c1N=C1C2C(=O)N(CCC(C)C)C(=O)N1C.
What is the InChIKey of ethyl 2-[4,7-dimethyl-2-(3-methylbutyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl]acetate?
The InChIKey is MJVNVMWVYLOFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N5O4/c1-6-27-13(24)10-22-12(4)9-23-14-15(19-17(22)23)20(5)18(26)21(16(14)25)8-7-11(2)3/h9,11,14H,6-8,10H2,1-5H3/q+1.
What are the key properties of ethyl 2-[4,7-dimethyl-2-(3-methylbutyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl]acetate?
ethyl 2-[4,7-dimethyl-2-(3-methylbutyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl]acetate has a molecular weight of 376.44 g/mol, XLogP of 1.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,7-dimethyl-2-(3-methylbutyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl]acetate is sourced from PubChem (CID 73281605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).