[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] (1,1,1-trichloro-2-methylpropan-2-yl) carbonate

C34H33Cl3N2O7 — CID 15725811

About [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] (1,1,1-trichloro-2-methylpropan-2-yl) carbonate

[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] (1,1,1-trichloro-2-methylpropan-2-yl) carbonate (PubChem CID 15725811) has the molecular formula C34H33Cl3N2O7 and a molecular weight of 688.00 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] (1,1,1-trichloro-2-methylpropan-2-yl) carbonate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] (1,1,1-trichloro-2-methylpropan-2-yl) carbonate
• PubChem CID: 15725811
• Molecular Formula: C34H33Cl3N2O7
• Molecular Weight: 688.00 g/mol
• Exact Mass: 686.14
• IUPAC Name: [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] (1,1,1-trichloro-2-methylpropan-2-yl) carbonate
• SMILES: Cc1cn([C@H]2C[C@H](OC(=O)OC(C)(C)C(Cl)(Cl)Cl)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C34H33Cl3N2O7/c1-22-20-39(30(41)38-29(22)40)28-19-26(45-31(42)46-32(2,3)34(35,36)37)27(44-28)21-43-33(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,20,26-28H,19,21H2,1-3H3,(H,38,40,41)/t26-,27+,28+/m0/s1
• InChIKey: FOWZLUVTFVPSEP-UPRLRBBYSA-N
• XLogP: 6.81
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.00
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] (1,1,1-trichloro-2-methylpropan-2-yl) carbonate?

The IUPAC name of [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] (1,1,1-trichloro-2-methylpropan-2-yl) carbonate (CID 15725811) is [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] (1,1,1-trichloro-2-methylpropan-2-yl) carbonate.

What is the SMILES notation for [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] (1,1,1-trichloro-2-methylpropan-2-yl) carbonate?

The canonical SMILES for [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] (1,1,1-trichloro-2-methylpropan-2-yl) carbonate is Cc1cn([C@H]2C[C@H](OC(=O)OC(C)(C)C(Cl)(Cl)Cl)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O.

What is the InChIKey of [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] (1,1,1-trichloro-2-methylpropan-2-yl) carbonate?

The InChIKey is FOWZLUVTFVPSEP-UPRLRBBYSA-N. The full InChI is InChI=1S/C34H33Cl3N2O7/c1-22-20-39(30(41)38-29(22)40)28-19-26(45-31(42)46-32(2,3)34(35,36)37)27(44-28)21-43-33(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,20,26-28H,19,21H2,1-3H3,(H,38,40,41)/t26-,27+,28+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] (1,1,1-trichloro-2-methylpropan-2-yl) carbonate?

[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] (1,1,1-trichloro-2-methylpropan-2-yl) carbonate has a molecular weight of 688.00 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] (1,1,1-trichloro-2-methylpropan-2-yl) carbonate is sourced from PubChem (CID 15725811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).