N-[3-[4-[[[3-[tert-butyl(dimethyl)silyl]-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-ylidene]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide

C33H48F3N5O7Si2 — CID 154444102

About N-[3-[4-[[[3-[tert-butyl(dimethyl)silyl]-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-ylidene]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide

N-[3-[4-[[[3-[tert-butyl(dimethyl)silyl]-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-ylidene]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide (PubChem CID 154444102) has the molecular formula C33H48F3N5O7Si2 and a molecular weight of 739.94 g/mol. Its IUPAC name is N-[3-[4-[[[3-[tert-butyl(dimethyl)silyl]-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-ylidene]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[3-[4-[[[3-[tert-butyl(dimethyl)silyl]-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-ylidene]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide
• PubChem CID: 154444102
• Molecular Formula: C33H48F3N5O7Si2
• Molecular Weight: 739.94 g/mol
• Exact Mass: 739.30
• IUPAC Name: N-[3-[4-[[[3-[tert-butyl(dimethyl)silyl]-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-ylidene]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide
• SMILES: CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cc/c(=N\Cc3ccc(C#CCNC(=O)C(F)(F)F)cc3[N+](=O)[O-])n([Si](C)(C)C(C)(C)C)c2=O)C[C@@H]1O
• InChI: InChI=1S/C33H48F3N5O7Si2/c1-31(2,3)49(7,8)40-27(15-17-39(30(40)44)28-19-25(42)26(48-28)21-47-50(9,10)32(4,5)6)38-20-23-14-13-22(18-24(23)41(45)46)12-11-16-37-29(43)33(34,35)36/h13-15,17-18,25-26,28,42H,16,19-21H2,1-10H3,(H,37,43)/b38-27+/t25-,26+,28+/m0/s1
• InChIKey: KUVCVBAIAKZGHL-MJMDDEOWSA-N
• XLogP: 5.21
• TPSA: 150.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.94
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[[3-[tert-butyl(dimethyl)silyl]-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-ylidene]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[3-[4-[[[3-[tert-butyl(dimethyl)silyl]-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-ylidene]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide (CID 154444102) is N-[3-[4-[[[3-[tert-butyl(dimethyl)silyl]-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-ylidene]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[3-[4-[[[3-[tert-butyl(dimethyl)silyl]-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-ylidene]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[3-[4-[[[3-[tert-butyl(dimethyl)silyl]-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-ylidene]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cc/c(=N\Cc3ccc(C#CCNC(=O)C(F)(F)F)cc3[N+](=O)[O-])n([Si](C)(C)C(C)(C)C)c2=O)C[C@@H]1O.

What is the InChIKey of N-[3-[4-[[[3-[tert-butyl(dimethyl)silyl]-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-ylidene]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide?

The InChIKey is KUVCVBAIAKZGHL-MJMDDEOWSA-N. The full InChI is InChI=1S/C33H48F3N5O7Si2/c1-31(2,3)49(7,8)40-27(15-17-39(30(40)44)28-19-25(42)26(48-28)21-47-50(9,10)32(4,5)6)38-20-23-14-13-22(18-24(23)41(45)46)12-11-16-37-29(43)33(34,35)36/h13-15,17-18,25-26,28,42H,16,19-21H2,1-10H3,(H,37,43)/b38-27+/t25-,26+,28+/m0/s1.

What are the key properties of N-[3-[4-[[[3-[tert-butyl(dimethyl)silyl]-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-ylidene]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide?

N-[3-[4-[[[3-[tert-butyl(dimethyl)silyl]-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-ylidene]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide has a molecular weight of 739.94 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[[[3-[tert-butyl(dimethyl)silyl]-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-ylidene]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 154444102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).