N-[2-[3-[7-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(propan-2-ylideneamino)oxyoxolan-2-yl]-4-(dimethylaminomethylideneamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide

C33H50F3N7O5S2Si — CID 174031376

About N-[2-[3-[7-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(propan-2-ylideneamino)oxyoxolan-2-yl]-4-(dimethylaminomethylideneamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide

N-[2-[3-[7-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(propan-2-ylideneamino)oxyoxolan-2-yl]-4-(dimethylaminomethylideneamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide (PubChem CID 174031376) has the molecular formula C33H50F3N7O5S2Si and a molecular weight of 774.02 g/mol. Its IUPAC name is N-[2-[3-[7-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(propan-2-ylideneamino)oxyoxolan-2-yl]-4-(dimethylaminomethylideneamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[2-[3-[7-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(propan-2-ylideneamino)oxyoxolan-2-yl]-4-(dimethylaminomethylideneamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide
• PubChem CID: 174031376
• Molecular Formula: C33H50F3N7O5S2Si
• Molecular Weight: 774.02 g/mol
• Exact Mass: 773.30
• IUPAC Name: N-[2-[3-[7-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(propan-2-ylideneamino)oxyoxolan-2-yl]-4-(dimethylaminomethylideneamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide
• SMILES: CC(C)=NOC1C[C@H](n2cc(C#CCOCSSC(C)(C)CNC(=O)C(F)(F)F)c3c(N=CN(C)C)ncnc32)O[C@@H]1CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C33H50F3N7O5S2Si/c1-22(2)41-48-24-15-26(47-25(24)17-46-51(10,11)31(3,4)5)43-16-23(27-28(40-20-42(8)9)38-19-39-29(27)43)13-12-14-45-21-49-50-32(6,7)18-37-30(44)33(34,35)36/h16,19-20,24-26H,14-15,17-18,21H2,1-11H3,(H,37,44)/t24?,25-,26-/m1/s1
• InChIKey: FXCLPVGOLCBMNL-KPRFIHOGSA-N
• XLogP: 6.91
• TPSA: 124.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.02
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[7-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(propan-2-ylideneamino)oxyoxolan-2-yl]-4-(dimethylaminomethylideneamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[2-[3-[7-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(propan-2-ylideneamino)oxyoxolan-2-yl]-4-(dimethylaminomethylideneamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide (CID 174031376) is N-[2-[3-[7-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(propan-2-ylideneamino)oxyoxolan-2-yl]-4-(dimethylaminomethylideneamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[2-[3-[7-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(propan-2-ylideneamino)oxyoxolan-2-yl]-4-(dimethylaminomethylideneamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[2-[3-[7-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(propan-2-ylideneamino)oxyoxolan-2-yl]-4-(dimethylaminomethylideneamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide is CC(C)=NOC1C[C@H](n2cc(C#CCOCSSC(C)(C)CNC(=O)C(F)(F)F)c3c(N=CN(C)C)ncnc32)O[C@@H]1CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of N-[2-[3-[7-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(propan-2-ylideneamino)oxyoxolan-2-yl]-4-(dimethylaminomethylideneamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide?

The InChIKey is FXCLPVGOLCBMNL-KPRFIHOGSA-N. The full InChI is InChI=1S/C33H50F3N7O5S2Si/c1-22(2)41-48-24-15-26(47-25(24)17-46-51(10,11)31(3,4)5)43-16-23(27-28(40-20-42(8)9)38-19-39-29(27)43)13-12-14-45-21-49-50-32(6,7)18-37-30(44)33(34,35)36/h16,19-20,24-26H,14-15,17-18,21H2,1-11H3,(H,37,44)/t24?,25-,26-/m1/s1.

What are the key properties of N-[2-[3-[7-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(propan-2-ylideneamino)oxyoxolan-2-yl]-4-(dimethylaminomethylideneamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide?

N-[2-[3-[7-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(propan-2-ylideneamino)oxyoxolan-2-yl]-4-(dimethylaminomethylideneamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide has a molecular weight of 774.02 g/mol, XLogP of 6.91, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[7-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(propan-2-ylideneamino)oxyoxolan-2-yl]-4-(dimethylaminomethylideneamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxymethyldisulfanyl]-2-methylpropyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 174031376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).