trimethyl-[2-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyethyl]azanium iodide

C34H40IN3O5 — CID 10009915

About trimethyl-[2-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyethyl]azanium iodide

trimethyl-[2-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyethyl]azanium iodide (PubChem CID 10009915) has the molecular formula C34H40IN3O5 and a molecular weight of 697.61 g/mol. Its IUPAC name is trimethyl-[2-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyethyl]azanium iodide.

Molecular Properties

• Compound Name: trimethyl-[2-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyethyl]azanium iodide
• PubChem CID: 10009915
• Molecular Formula: C34H40IN3O5
• Molecular Weight: 697.61 g/mol
• Exact Mass: 697.20
• IUPAC Name: trimethyl-[2-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyethyl]azanium iodide
• SMILES: Cc1cn([C@H]2C[C@H](OCC[N+](C)(C)C)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O.[I-]
• InChI: InChI=1S/C34H39N3O5.HI/c1-25-23-36(33(39)35-32(25)38)31-22-29(40-21-20-37(2,3)4)30(42-31)24-41-34(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28;/h5-19,23,29-31H,20-22,24H2,1-4H3;1H/t29-,30+,31+;/m0./s1
• InChIKey: UBVFOOQVYDMRHB-QLIHSIHUSA-N
• XLogP: 1.24
• TPSA: 82.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.61
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyethyl]azanium iodide?

The IUPAC name of trimethyl-[2-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyethyl]azanium iodide (CID 10009915) is trimethyl-[2-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyethyl]azanium iodide.

What is the SMILES notation for trimethyl-[2-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyethyl]azanium iodide?

The canonical SMILES for trimethyl-[2-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyethyl]azanium iodide is Cc1cn([C@H]2C[C@H](OCC[N+](C)(C)C)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O.[I-].

What is the InChIKey of trimethyl-[2-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyethyl]azanium iodide?

The InChIKey is UBVFOOQVYDMRHB-QLIHSIHUSA-N. The full InChI is InChI=1S/C34H39N3O5.HI/c1-25-23-36(33(39)35-32(25)38)31-22-29(40-21-20-37(2,3)4)30(42-31)24-41-34(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28;/h5-19,23,29-31H,20-22,24H2,1-4H3;1H/t29-,30+,31+;/m0./s1.

What are the key properties of trimethyl-[2-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyethyl]azanium iodide?

trimethyl-[2-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyethyl]azanium iodide has a molecular weight of 697.61 g/mol, XLogP of 1.24, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[2-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyethyl]azanium iodide is sourced from PubChem (CID 10009915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).