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

C18H26N5O5+ — CID 73328403

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

ethyl 2-[6-(3-methoxypropyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetate (PubChem CID 73328403) has the molecular formula C18H26N5O5+ and a molecular weight of 392.44 g/mol. Its IUPAC name is ethyl 2-[6-(3-methoxypropyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-(3-methoxypropyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetate
• PubChem CID: 73328403
• Molecular Formula: C18H26N5O5+
• Molecular Weight: 392.44 g/mol
• Exact Mass: 392.19
• IUPAC Name: ethyl 2-[6-(3-methoxypropyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetate
• SMILES: CCOC(=O)CN1C(=O)C2C(=Nc3n2c(C)c(C)[n+]3CCCOC)N(C)C1=O
• InChI: InChI=1S/C18H26N5O5/c1-6-28-13(24)10-22-16(25)14-15(20(4)18(22)26)19-17-21(8-7-9-27-5)11(2)12(3)23(14)17/h14H,6-10H2,1-5H3/q+1
• InChIKey: NHUHSIHWDGDASD-UHFFFAOYSA-N
• XLogP: 0.47
• TPSA: 97.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.44
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(3-methoxypropyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetate?

The IUPAC name of ethyl 2-[6-(3-methoxypropyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetate (CID 73328403) is ethyl 2-[6-(3-methoxypropyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetate.

What is the SMILES notation for ethyl 2-[6-(3-methoxypropyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetate?

The canonical SMILES for ethyl 2-[6-(3-methoxypropyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetate is CCOC(=O)CN1C(=O)C2C(=Nc3n2c(C)c(C)[n+]3CCCOC)N(C)C1=O.

What is the InChIKey of ethyl 2-[6-(3-methoxypropyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetate?

The InChIKey is NHUHSIHWDGDASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N5O5/c1-6-28-13(24)10-22-16(25)14-15(20(4)18(22)26)19-17-21(8-7-9-27-5)11(2)12(3)23(14)17/h14H,6-10H2,1-5H3/q+1.

What are the key properties of ethyl 2-[6-(3-methoxypropyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetate?

ethyl 2-[6-(3-methoxypropyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetate has a molecular weight of 392.44 g/mol, XLogP of 0.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-(3-methoxypropyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetate is sourced from PubChem (CID 73328403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).