1-[(2R,3R,4S)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione

C37H45FN2O7Si — CID 59419888

About 1-[(2R,3R,4S)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4S)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 59419888) has the molecular formula C37H45FN2O7Si and a molecular weight of 676.86 g/mol. Its IUPAC name is 1-[(2R,3R,4S)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 59419888
• Molecular Formula: C37H45FN2O7Si
• Molecular Weight: 676.86 g/mol
• Exact Mass: 676.30
• IUPAC Name: 1-[(2R,3R,4S)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione
• SMILES: COc1ccc(C(O[C@H](C)C2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](F)[C@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C37H45FN2O7Si/c1-24(32-33(47-48(7,8)36(2,3)4)31(38)34(45-32)40-23-22-30(41)39-35(40)42)46-37(25-12-10-9-11-13-25,26-14-18-28(43-5)19-15-26)27-16-20-29(44-6)21-17-27/h9-24,31-34H,1-8H3,(H,39,41,42)/t24-,31-,32?,33-,34-/m1/s1
• InChIKey: YFFDECUHAGURTJ-OJSOJFJFSA-N
• XLogP: 6.58
• TPSA: 101.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.86
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4S)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione (CID 59419888) is 1-[(2R,3R,4S)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,4S)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,4S)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione is COc1ccc(C(O[C@H](C)C2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](F)[C@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[(2R,3R,4S)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is YFFDECUHAGURTJ-OJSOJFJFSA-N. The full InChI is InChI=1S/C37H45FN2O7Si/c1-24(32-33(47-48(7,8)36(2,3)4)31(38)34(45-32)40-23-22-30(41)39-35(40)42)46-37(25-12-10-9-11-13-25,26-14-18-28(43-5)19-15-26)27-16-20-29(44-6)21-17-27/h9-24,31-34H,1-8H3,(H,39,41,42)/t24-,31-,32?,33-,34-/m1/s1.

What are the key properties of 1-[(2R,3R,4S)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,3R,4S)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 676.86 g/mol, XLogP of 6.58, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 59419888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).