[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone iodide

C21H24IN9O2 — CID 90158723

About [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone iodide

[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone iodide (PubChem CID 90158723) has the molecular formula C21H24IN9O2 and a molecular weight of 561.39 g/mol. Its IUPAC name is [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone iodide.

Molecular Properties

• Compound Name: [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone iodide
• PubChem CID: 90158723
• Molecular Formula: C21H24IN9O2
• Molecular Weight: 561.39 g/mol
• Exact Mass: 561.11
• IUPAC Name: [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone iodide
• SMILES: CCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)n4cc[n+](C)c4)C3)ncnc21.[I-]
• InChI: InChI=1S/C21H24N9O2.HI/c1-4-30-18(15-9-22-14(2)23-10-15)26-17-19(30)24-12-25-20(17)32-16-5-6-28(11-16)21(31)29-8-7-27(3)13-29;/h7-10,12-13,16H,4-6,11H2,1-3H3;1H/q+1;/p-1/t16-;/m0./s1
• InChIKey: HVJZIVVMYSYOGU-NTISSMGPSA-M
• XLogP: -1.64
• TPSA: 107.73 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.39
LogP ≤ 5	-1.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone iodide?

The IUPAC name of [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone iodide (CID 90158723) is [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone iodide.

What is the SMILES notation for [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone iodide?

The canonical SMILES for [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone iodide is CCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)n4cc[n+](C)c4)C3)ncnc21.[I-].

What is the InChIKey of [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone iodide?

The InChIKey is HVJZIVVMYSYOGU-NTISSMGPSA-M. The full InChI is InChI=1S/C21H24N9O2.HI/c1-4-30-18(15-9-22-14(2)23-10-15)26-17-19(30)24-12-25-20(17)32-16-5-6-28(11-16)21(31)29-8-7-27(3)13-29;/h7-10,12-13,16H,4-6,11H2,1-3H3;1H/q+1;/p-1/t16-;/m0./s1.

What are the key properties of [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone iodide?

[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone iodide has a molecular weight of 561.39 g/mol, XLogP of -1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone iodide is sourced from PubChem (CID 90158723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).