N-[3-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-2-[(Z)-dimethylaminomethylideneamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide

C39H47F3N6O6Si — CID 154619354

About N-[3-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-2-[(Z)-dimethylaminomethylideneamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide

N-[3-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-2-[(Z)-dimethylaminomethylideneamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide (PubChem CID 154619354) has the molecular formula C39H47F3N6O6Si and a molecular weight of 780.92 g/mol. Its IUPAC name is N-[3-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-2-[(Z)-dimethylaminomethylideneamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[3-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-2-[(Z)-dimethylaminomethylideneamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
• PubChem CID: 154619354
• Molecular Formula: C39H47F3N6O6Si
• Molecular Weight: 780.92 g/mol
• Exact Mass: 780.33
• IUPAC Name: N-[3-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-2-[(Z)-dimethylaminomethylideneamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
• SMILES: CCOC(C)OC1C[C@H](n2cc(C#CCNC(=O)C(F)(F)F)c3c(=O)[nH]c(/N=C\N(C)C)nc32)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C39H47F3N6O6Si/c1-8-51-26(2)53-30-22-32(54-31(30)24-52-55(38(3,4)5,28-17-11-9-12-18-28)29-19-13-10-14-20-29)48-23-27(16-15-21-43-36(50)39(40,41)42)33-34(48)45-37(46-35(33)49)44-25-47(6)7/h9-14,17-20,23,25-26,30-32H,8,21-22,24H2,1-7H3,(H,43,50)(H,45,46,49)/b44-25-/t26?,30?,31-,32-/m1/s1
• InChIKey: FEWHCFYUSBDDJP-BHTDOWPVSA-N
• XLogP: 4.61
• TPSA: 132.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	780.92
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-2-[(Z)-dimethylaminomethylideneamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[3-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-2-[(Z)-dimethylaminomethylideneamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide (CID 154619354) is N-[3-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-2-[(Z)-dimethylaminomethylideneamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[3-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-2-[(Z)-dimethylaminomethylideneamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[3-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-2-[(Z)-dimethylaminomethylideneamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide is CCOC(C)OC1C[C@H](n2cc(C#CCNC(=O)C(F)(F)F)c3c(=O)[nH]c(/N=C\N(C)C)nc32)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of N-[3-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-2-[(Z)-dimethylaminomethylideneamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?

The InChIKey is FEWHCFYUSBDDJP-BHTDOWPVSA-N. The full InChI is InChI=1S/C39H47F3N6O6Si/c1-8-51-26(2)53-30-22-32(54-31(30)24-52-55(38(3,4)5,28-17-11-9-12-18-28)29-19-13-10-14-20-29)48-23-27(16-15-21-43-36(50)39(40,41)42)33-34(48)45-37(46-35(33)49)44-25-47(6)7/h9-14,17-20,23,25-26,30-32H,8,21-22,24H2,1-7H3,(H,43,50)(H,45,46,49)/b44-25-/t26?,30?,31-,32-/m1/s1.

What are the key properties of N-[3-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-2-[(Z)-dimethylaminomethylideneamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?

N-[3-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-2-[(Z)-dimethylaminomethylideneamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide has a molecular weight of 780.92 g/mol, XLogP of 4.61, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-2-[(Z)-dimethylaminomethylideneamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 154619354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).