4-amino-1-[(2R,4R,5S)-5-[2-[butyl(dimethyl)silyl]oxy-1,3-bis(4-methoxyphenyl)-1,1,3,3-tetraphenylpropan-2-yl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one

C55H57F2N3O6Si — CID 87100068

About 4-amino-1-[(2R,4R,5S)-5-[2-[butyl(dimethyl)silyl]oxy-1,3-bis(4-methoxyphenyl)-1,1,3,3-tetraphenylpropan-2-yl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,4R,5S)-5-[2-[butyl(dimethyl)silyl]oxy-1,3-bis(4-methoxyphenyl)-1,1,3,3-tetraphenylpropan-2-yl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one (PubChem CID 87100068) has the molecular formula C55H57F2N3O6Si and a molecular weight of 922.16 g/mol. Its IUPAC name is 4-amino-1-[(2R,4R,5S)-5-[2-[butyl(dimethyl)silyl]oxy-1,3-bis(4-methoxyphenyl)-1,1,3,3-tetraphenylpropan-2-yl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,4R,5S)-5-[2-[butyl(dimethyl)silyl]oxy-1,3-bis(4-methoxyphenyl)-1,1,3,3-tetraphenylpropan-2-yl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
• PubChem CID: 87100068
• Molecular Formula: C55H57F2N3O6Si
• Molecular Weight: 922.16 g/mol
• Exact Mass: 921.40
• IUPAC Name: 4-amino-1-[(2R,4R,5S)-5-[2-[butyl(dimethyl)silyl]oxy-1,3-bis(4-methoxyphenyl)-1,1,3,3-tetraphenylpropan-2-yl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
• SMILES: CCCC[Si](C)(C)OC([C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)(C(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)C(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1
• InChI: InChI=1S/C55H57F2N3O6Si/c1-6-7-38-67(4,5)66-55(49-48(61)54(56,57)50(65-49)60-37-36-47(58)59-51(60)62,52(39-20-12-8-13-21-39,40-22-14-9-15-23-40)43-28-32-45(63-2)33-29-43)53(41-24-16-10-17-25-41,42-26-18-11-19-27-42)44-30-34-46(64-3)35-31-44/h8-37,48-50,61H,6-7,38H2,1-5H3,(H2,58,59,62)/t48-,49+,50-/m1/s1
• InChIKey: RNEHQENIAOMFEF-VRTMHULGSA-N
• XLogP: 10.57
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.16
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 4-amino-1-[(2R,4R,5S)-5-[2-[butyl(dimethyl)silyl]oxy-1,3-bis(4-methoxyphenyl)-1,1,3,3-tetraphenylpropan-2-yl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2R,4R,5S)-5-[2-[butyl(dimethyl)silyl]oxy-1,3-bis(4-methoxyphenyl)-1,1,3,3-tetraphenylpropan-2-yl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one (CID 87100068) is 4-amino-1-[(2R,4R,5S)-5-[2-[butyl(dimethyl)silyl]oxy-1,3-bis(4-methoxyphenyl)-1,1,3,3-tetraphenylpropan-2-yl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2R,4R,5S)-5-[2-[butyl(dimethyl)silyl]oxy-1,3-bis(4-methoxyphenyl)-1,1,3,3-tetraphenylpropan-2-yl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2R,4R,5S)-5-[2-[butyl(dimethyl)silyl]oxy-1,3-bis(4-methoxyphenyl)-1,1,3,3-tetraphenylpropan-2-yl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one is CCCC[Si](C)(C)OC([C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)(C(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)C(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1.

What is the InChIKey of 4-amino-1-[(2R,4R,5S)-5-[2-[butyl(dimethyl)silyl]oxy-1,3-bis(4-methoxyphenyl)-1,1,3,3-tetraphenylpropan-2-yl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?

The InChIKey is RNEHQENIAOMFEF-VRTMHULGSA-N. The full InChI is InChI=1S/C55H57F2N3O6Si/c1-6-7-38-67(4,5)66-55(49-48(61)54(56,57)50(65-49)60-37-36-47(58)59-51(60)62,52(39-20-12-8-13-21-39,40-22-14-9-15-23-40)43-28-32-45(63-2)33-29-43)53(41-24-16-10-17-25-41,42-26-18-11-19-27-42)44-30-34-46(64-3)35-31-44/h8-37,48-50,61H,6-7,38H2,1-5H3,(H2,58,59,62)/t48-,49+,50-/m1/s1.

What are the key properties of 4-amino-1-[(2R,4R,5S)-5-[2-[butyl(dimethyl)silyl]oxy-1,3-bis(4-methoxyphenyl)-1,1,3,3-tetraphenylpropan-2-yl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?

4-amino-1-[(2R,4R,5S)-5-[2-[butyl(dimethyl)silyl]oxy-1,3-bis(4-methoxyphenyl)-1,1,3,3-tetraphenylpropan-2-yl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one has a molecular weight of 922.16 g/mol, XLogP of 10.57, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,4R,5S)-5-[2-[butyl(dimethyl)silyl]oxy-1,3-bis(4-methoxyphenyl)-1,1,3,3-tetraphenylpropan-2-yl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 87100068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).