2-[4,7,8-trimethyl-6-(3-morpholin-4-ylpropyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetamide

C19H28N7O4+ — CID 73283272

About 2-[4,7,8-trimethyl-6-(3-morpholin-4-ylpropyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetamide

2-[4,7,8-trimethyl-6-(3-morpholin-4-ylpropyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetamide (PubChem CID 73283272) has the molecular formula C19H28N7O4+ and a molecular weight of 418.48 g/mol. Its IUPAC name is 2-[4,7,8-trimethyl-6-(3-morpholin-4-ylpropyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4,7,8-trimethyl-6-(3-morpholin-4-ylpropyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetamide
• PubChem CID: 73283272
• Molecular Formula: C19H28N7O4+
• Molecular Weight: 418.48 g/mol
• Exact Mass: 418.22
• IUPAC Name: 2-[4,7,8-trimethyl-6-(3-morpholin-4-ylpropyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetamide
• SMILES: Cc1c(C)[n+](CCCN2CCOCC2)c2n1C1C(=O)N(CC(N)=O)C(=O)N(C)C1=N2
• InChI: InChI=1S/C19H27N7O4/c1-12-13(2)26-15-16(22(3)19(29)25(17(15)28)11-14(20)27)21-18(26)24(12)6-4-5-23-7-9-30-10-8-23/h15H,4-11H2,1-3H3,(H-,20,27)/p+1
• InChIKey: USHWIYCXJAQTDS-UHFFFAOYSA-O
• XLogP: -0.92
• TPSA: 117.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.48
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4,7,8-trimethyl-6-(3-morpholin-4-ylpropyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetamide (CID 73283272) is 2-[4,7,8-trimethyl-6-(3-morpholin-4-ylpropyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetamide.

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

The canonical SMILES for 2-[4,7,8-trimethyl-6-(3-morpholin-4-ylpropyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetamide is Cc1c(C)[n+](CCCN2CCOCC2)c2n1C1C(=O)N(CC(N)=O)C(=O)N(C)C1=N2.

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

The InChIKey is USHWIYCXJAQTDS-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H27N7O4/c1-12-13(2)26-15-16(22(3)19(29)25(17(15)28)11-14(20)27)21-18(26)24(12)6-4-5-23-7-9-30-10-8-23/h15H,4-11H2,1-3H3,(H-,20,27)/p+1.

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

2-[4,7,8-trimethyl-6-(3-morpholin-4-ylpropyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetamide has a molecular weight of 418.48 g/mol, XLogP of -0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7,8-trimethyl-6-(3-morpholin-4-ylpropyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetamide is sourced from PubChem (CID 73283272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).