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

C33H48F3N5O7Si2 — CID 90996622

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

N-[3-[4-[[[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide (PubChem CID 90996622) has the molecular formula C33H48F3N5O7Si2 and a molecular weight of 739.94 g/mol. Its IUPAC name is N-[3-[4-[[[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[3-[4-[[[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide
• PubChem CID: 90996622
• Molecular Formula: C33H48F3N5O7Si2
• Molecular Weight: 739.94 g/mol
• Exact Mass: 739.30
• IUPAC Name: N-[3-[4-[[[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide
• SMILES: CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2ccc(NCc3ccc(C#CCNC(=O)C(F)(F)F)cc3[N+](=O)[O-])nc2=O)C[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C33H48F3N5O7Si2/c1-31(2,3)49(7,8)46-21-26-25(48-50(9,10)32(4,5)6)19-28(47-26)40-17-15-27(39-30(40)43)38-20-23-14-13-22(18-24(23)41(44)45)12-11-16-37-29(42)33(34,35)36/h13-15,17-18,25-26,28H,16,19-21H2,1-10H3,(H,37,42)(H,38,39,43)/t25-,26+,28+/m0/s1
• InChIKey: BZESMWFIXVBLDY-ZRRKCSAHSA-N
• XLogP: 6.49
• TPSA: 146.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.94
LogP ≤ 5	6.49
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-[[[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[3-[4-[[[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide (CID 90996622) is N-[3-[4-[[[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide.

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

The canonical SMILES for N-[3-[4-[[[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2ccc(NCc3ccc(C#CCNC(=O)C(F)(F)F)cc3[N+](=O)[O-])nc2=O)C[C@@H]1O[Si](C)(C)C(C)(C)C.

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

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

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

N-[3-[4-[[[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide has a molecular weight of 739.94 g/mol, XLogP of 6.49, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[[[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]-3-nitrophenyl]prop-2-ynyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 90996622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).