[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-methoxy-2-oxopyrimidin-1-yl)oxan-3-yl] 2,2,2-trichloroacetate

C19H21Cl3N2O11 — CID 131884624

About [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-methoxy-2-oxopyrimidin-1-yl)oxan-3-yl] 2,2,2-trichloroacetate

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-methoxy-2-oxopyrimidin-1-yl)oxan-3-yl] 2,2,2-trichloroacetate (PubChem CID 131884624) has the molecular formula C19H21Cl3N2O11 and a molecular weight of 559.74 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-methoxy-2-oxopyrimidin-1-yl)oxan-3-yl] 2,2,2-trichloroacetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-methoxy-2-oxopyrimidin-1-yl)oxan-3-yl] 2,2,2-trichloroacetate
• PubChem CID: 131884624
• Molecular Formula: C19H21Cl3N2O11
• Molecular Weight: 559.74 g/mol
• Exact Mass: 558.02
• IUPAC Name: [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-methoxy-2-oxopyrimidin-1-yl)oxan-3-yl] 2,2,2-trichloroacetate
• SMILES: COc1ccn([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C(Cl)(Cl)Cl)c(=O)n1
• InChI: InChI=1S/C19H21Cl3N2O11/c1-8(25)31-7-11-13(32-9(2)26)14(33-10(3)27)15(35-17(28)19(20,21)22)16(34-11)24-6-5-12(30-4)23-18(24)29/h5-6,11,13-16H,7H2,1-4H3/t11-,13-,14+,15-,16-/m1/s1
• InChIKey: MTIWBQFIDDJRSO-YMILTQATSA-N
• XLogP: 0.86
• TPSA: 158.55 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.74
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-methoxy-2-oxopyrimidin-1-yl)oxan-3-yl] 2,2,2-trichloroacetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-methoxy-2-oxopyrimidin-1-yl)oxan-3-yl] 2,2,2-trichloroacetate (CID 131884624) is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-methoxy-2-oxopyrimidin-1-yl)oxan-3-yl] 2,2,2-trichloroacetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-methoxy-2-oxopyrimidin-1-yl)oxan-3-yl] 2,2,2-trichloroacetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-methoxy-2-oxopyrimidin-1-yl)oxan-3-yl] 2,2,2-trichloroacetate is COc1ccn([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C(Cl)(Cl)Cl)c(=O)n1.

What is the InChIKey of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-methoxy-2-oxopyrimidin-1-yl)oxan-3-yl] 2,2,2-trichloroacetate?

The InChIKey is MTIWBQFIDDJRSO-YMILTQATSA-N. The full InChI is InChI=1S/C19H21Cl3N2O11/c1-8(25)31-7-11-13(32-9(2)26)14(33-10(3)27)15(35-17(28)19(20,21)22)16(34-11)24-6-5-12(30-4)23-18(24)29/h5-6,11,13-16H,7H2,1-4H3/t11-,13-,14+,15-,16-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-methoxy-2-oxopyrimidin-1-yl)oxan-3-yl] 2,2,2-trichloroacetate?

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-methoxy-2-oxopyrimidin-1-yl)oxan-3-yl] 2,2,2-trichloroacetate has a molecular weight of 559.74 g/mol, XLogP of 0.86, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-methoxy-2-oxopyrimidin-1-yl)oxan-3-yl] 2,2,2-trichloroacetate is sourced from PubChem (CID 131884624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).