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

C18H26N5O4+ — CID 73448608

IUPACethyl 3-(6-butan-2-yl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate
SMILESCCOC(=O)CCN1C(=O)C2C(=Nc3n(C(C)CC)c(C)c[n+]32)N(C)C1=O
InChIInChI=1S/C18H26N5O4/c1-6-11(3)23-12(4)10-22-14-15(19-17(22)23)20(5)18(26)21(16(14)25)9-8-13(24)27-7-2/h10-11,14H,6-9H2,1-5H3/q+1
InChIKeyLLEHMFFSJCXSCD-UHFFFAOYSA-N
MW376.44 g/mol
LogP1.49
Rot. Bonds6

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

ethyl 3-(6-butan-2-yl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate (PubChem CID 73448608) has the molecular formula C18H26N5O4+ and a molecular weight of 376.44 g/mol. Its IUPAC name is ethyl 3-(6-butan-2-yl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(6-butan-2-yl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate
PubChem CID73448608
Molecular FormulaC18H26N5O4+
Molecular Weight376.44 g/mol
Exact Mass376.20
IUPAC Nameethyl 3-(6-butan-2-yl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate
SMILESCCOC(=O)CCN1C(=O)C2C(=Nc3n(C(C)CC)c(C)c[n+]32)N(C)C1=O
InChIInChI=1S/C18H26N5O4/c1-6-11(3)23-12(4)10-22-14-15(19-17(22)23)20(5)18(26)21(16(14)25)9-8-13(24)27-7-2/h10-11,14H,6-9H2,1-5H3/q+1
InChIKeyLLEHMFFSJCXSCD-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-butan-2-yl-2-[(E)-but-2-enyl]-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 167999325
ethyl 3-(6-cyclohexyl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate
CID 73284214
ethyl 2-[4,7-dimethyl-2-(3-methylbutyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl]acetate
CID 73281605
methyl 3-(4,7-dimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate
CID 73326742
2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78413630
ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-6-yl]benzoate
CID 78370450
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
2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetamide
CID 73280361
6-(2-ethoxyphenyl)-4,7-dimethyl-2-(2-methylpropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78461475
6-cyclopentyl-4,7-dimethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78508191
methyl 2-[6-(3-methoxypropyl)-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl]acetate
CID 73328385

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-butan-2-yl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate?
The IUPAC name of 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) is ethyl 3-(6-butan-2-yl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(6-butan-2-yl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate?
The canonical SMILES for ethyl 3-(6-butan-2-yl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate is CCOC(=O)CCN1C(=O)C2C(=Nc3n(C(C)CC)c(C)c[n+]32)N(C)C1=O.
What is the InChIKey of ethyl 3-(6-butan-2-yl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate?
The InChIKey is LLEHMFFSJCXSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N5O4/c1-6-11(3)23-12(4)10-22-14-15(19-17(22)23)20(5)18(26)21(16(14)25)9-8-13(24)27-7-2/h10-11,14H,6-9H2,1-5H3/q+1.
What are the key properties of ethyl 3-(6-butan-2-yl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate?
ethyl 3-(6-butan-2-yl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate has a molecular weight of 376.44 g/mol, XLogP of 1.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-butan-2-yl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate is sourced from PubChem (CID 73448608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).