[(2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C39H55N5O8Si — CID 11974038

About [(2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 11974038) has the molecular formula C39H55N5O8Si and a molecular weight of 749.98 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 11974038
• Molecular Formula: C39H55N5O8Si
• Molecular Weight: 749.98 g/mol
• Exact Mass: 749.38
• IUPAC Name: [(2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](n2ccc(/N=C/N(C)C)nc2=O)[C@]1(C)O
• InChI: InChI=1S/C39H55N5O8Si/c1-26(2)31(42-36(47)52-37(3,4)5)33(45)51-32-29(50-34(39(32,9)48)44-23-22-30(41-35(44)46)40-25-43(10)11)24-49-53(38(6,7)8,27-18-14-12-15-19-27)28-20-16-13-17-21-28/h12-23,25-26,29,31-32,34,48H,24H2,1-11H3,(H,42,47)/b40-25+/t29-,31+,32-,34-,39-/m1/s1
• InChIKey: NWIBVVWRNNYJQF-YNPGRTRBSA-N
• XLogP: 4.15
• TPSA: 153.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.98
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of [(2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 11974038) is [(2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for [(2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for [(2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](n2ccc(/N=C/N(C)C)nc2=O)[C@]1(C)O.

What is the InChIKey of [(2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is NWIBVVWRNNYJQF-YNPGRTRBSA-N. The full InChI is InChI=1S/C39H55N5O8Si/c1-26(2)31(42-36(47)52-37(3,4)5)33(45)51-32-29(50-34(39(32,9)48)44-23-22-30(41-35(44)46)40-25-43(10)11)24-49-53(38(6,7)8,27-18-14-12-15-19-27)28-20-16-13-17-21-28/h12-23,25-26,29,31-32,34,48H,24H2,1-11H3,(H,42,47)/b40-25+/t29-,31+,32-,34-,39-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

[(2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 749.98 g/mol, XLogP of 4.15, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 11974038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).