[(2R,3R,5R)-4,4-difluoro-5-[2-oxo-4-(1-trimethylsilyloxyethylideneamino)pyrimidin-1-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate

C32H33F2N3O7Si — CID 23635355

IUPAC[(2R,3R,5R)-4,4-difluoro-5-[2-oxo-4-(1-trimethylsilyloxyethylideneamino)pyrimidin-1-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
SMILESC/C(=N\c1ccn([C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](OC(=O)/C=C/c3ccccc3)C2(F)F)c(=O)n1)O[Si](C)(C)C
InChIInChI=1S/C32H33F2N3O7Si/c1-22(44-45(2,3)4)35-26-19-20-37(31(40)36-26)30-32(33,34)29(43-28(39)18-16-24-13-9-6-10-14-24)25(42-30)21-41-27(38)17-15-23-11-7-5-8-12-23/h5-20,25,29-30H,21H2,1-4H3/b17-15+,18-16+,35-22+/t25-,29-,30-/m1/s1
InChIKeyCEGGZFQGSRLOCL-YEEKONESSA-N
MW637.71 g/mol
LogP5.56
Rot. Bonds10

About [(2R,3R,5R)-4,4-difluoro-5-[2-oxo-4-(1-trimethylsilyloxyethylideneamino)pyrimidin-1-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate

[(2R,3R,5R)-4,4-difluoro-5-[2-oxo-4-(1-trimethylsilyloxyethylideneamino)pyrimidin-1-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate (PubChem CID 23635355) has the molecular formula C32H33F2N3O7Si and a molecular weight of 637.71 g/mol. Its IUPAC name is [(2R,3R,5R)-4,4-difluoro-5-[2-oxo-4-(1-trimethylsilyloxyethylideneamino)pyrimidin-1-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2R,3R,5R)-4,4-difluoro-5-[2-oxo-4-(1-trimethylsilyloxyethylideneamino)pyrimidin-1-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
PubChem CID23635355
Molecular FormulaC32H33F2N3O7Si
Molecular Weight637.71 g/mol
Exact Mass637.21
IUPAC Name[(2R,3R,5R)-4,4-difluoro-5-[2-oxo-4-(1-trimethylsilyloxyethylideneamino)pyrimidin-1-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
SMILESC/C(=N\c1ccn([C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](OC(=O)/C=C/c3ccccc3)C2(F)F)c(=O)n1)O[Si](C)(C)C
InChIInChI=1S/C32H33F2N3O7Si/c1-22(44-45(2,3)4)35-26-19-20-37(31(40)36-26)30-32(33,34)29(43-28(39)18-16-24-13-9-6-10-14-24)25(42-30)21-41-27(38)17-15-23-11-7-5-8-12-23/h5-20,25,29-30H,21H2,1-4H3/b17-15+,18-16+,35-22+/t25-,29-,30-/m1/s1
InChIKeyCEGGZFQGSRLOCL-YEEKONESSA-N
XLogP5.56
TPSA118.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.71
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3R,5R)-4,4-difluoro-5-[2-oxo-4-(1-trimethylsilyloxyethylideneamino)pyrimidin-1-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate with MolForge

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Related Compounds

[(2R,5R)-4,4-difluoro-5-[2-oxo-4-[(2-trimethylsilylacetyl)amino]pyrimidin-1-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 69121741
[(2R,3R,5R)-4,4-difluoro-5-methylsulfonyloxy-3-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate
CID 178184535
[(2R,5R)-3-benzoyloxy-4,4-difluoro-5-[2-oxo-4-(trimethylsilylamino)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate
CID 91287166
[(2R,5S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl benzoate
CID 131700552
[(2R,3R,5R)-5-(4-amino-2-oxo-1-pyridinyl)-3-benzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 86582229
[(2S,3S,5S)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-3-benzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 10744161
[3-acetyloxy-4,4-difluoro-5-[2-oxo-4-(prop-2-ynoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 165157902
[(2R,3R,5R)-5-(4-azido-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 142710995
4-amino-1-[3,3-difluoro-4-hydroxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10019846
[(3R)-4-fluoro-5-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 144573211
[(3R,4R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 126657092
[(2R,3R,5R)-4,4-difluoro-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]-3-prop-2-enoxycarbonyloxyoxolan-2-yl]methyl 3-phenylpropanoate
CID 86718324

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-4,4-difluoro-5-[2-oxo-4-(1-trimethylsilyloxyethylideneamino)pyrimidin-1-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate?
The IUPAC name of [(2R,3R,5R)-4,4-difluoro-5-[2-oxo-4-(1-trimethylsilyloxyethylideneamino)pyrimidin-1-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate (CID 23635355) is [(2R,3R,5R)-4,4-difluoro-5-[2-oxo-4-(1-trimethylsilyloxyethylideneamino)pyrimidin-1-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(2R,3R,5R)-4,4-difluoro-5-[2-oxo-4-(1-trimethylsilyloxyethylideneamino)pyrimidin-1-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(2R,3R,5R)-4,4-difluoro-5-[2-oxo-4-(1-trimethylsilyloxyethylideneamino)pyrimidin-1-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate is C/C(=N\c1ccn([C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](OC(=O)/C=C/c3ccccc3)C2(F)F)c(=O)n1)O[Si](C)(C)C.
What is the InChIKey of [(2R,3R,5R)-4,4-difluoro-5-[2-oxo-4-(1-trimethylsilyloxyethylideneamino)pyrimidin-1-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate?
The InChIKey is CEGGZFQGSRLOCL-YEEKONESSA-N. The full InChI is InChI=1S/C32H33F2N3O7Si/c1-22(44-45(2,3)4)35-26-19-20-37(31(40)36-26)30-32(33,34)29(43-28(39)18-16-24-13-9-6-10-14-24)25(42-30)21-41-27(38)17-15-23-11-7-5-8-12-23/h5-20,25,29-30H,21H2,1-4H3/b17-15+,18-16+,35-22+/t25-,29-,30-/m1/s1.
What are the key properties of [(2R,3R,5R)-4,4-difluoro-5-[2-oxo-4-(1-trimethylsilyloxyethylideneamino)pyrimidin-1-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate?
[(2R,3R,5R)-4,4-difluoro-5-[2-oxo-4-(1-trimethylsilyloxyethylideneamino)pyrimidin-1-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate has a molecular weight of 637.71 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-4,4-difluoro-5-[2-oxo-4-(1-trimethylsilyloxyethylideneamino)pyrimidin-1-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 23635355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).