[(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

C32H33F2N3O7Si — CID 69121741

IUPAC[(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
SMILESC[Si](C)(C)CC(=O)Nc1ccn([C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)C(OC(=O)/C=C/c3ccccc3)C2(F)F)c(=O)n1
InChIInChI=1S/C32H33F2N3O7Si/c1-45(2,3)21-26(38)35-25-18-19-37(31(41)36-25)30-32(33,34)29(44-28(40)17-15-23-12-8-5-9-13-23)24(43-30)20-42-27(39)16-14-22-10-6-4-7-11-22/h4-19,24,29-30H,20-21H2,1-3H3,(H,35,36,38,41)/b16-14+,17-15+/t24-,29?,30-/m1/s1
InChIKeySMMVMAQCGMRZMA-NMKAJEHFSA-N
MW637.71 g/mol
LogP4.93
Rot. Bonds11

About [(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

[(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 (PubChem CID 69121741) has the molecular formula C32H33F2N3O7Si and a molecular weight of 637.71 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID69121741
Molecular FormulaC32H33F2N3O7Si
Molecular Weight637.71 g/mol
Exact Mass637.21
IUPAC Name[(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
SMILESC[Si](C)(C)CC(=O)Nc1ccn([C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)C(OC(=O)/C=C/c3ccccc3)C2(F)F)c(=O)n1
InChIInChI=1S/C32H33F2N3O7Si/c1-45(2,3)21-26(38)35-25-18-19-37(31(41)36-25)30-32(33,34)29(44-28(40)17-15-23-12-8-5-9-13-23)24(43-30)20-42-27(39)16-14-22-10-6-4-7-11-22/h4-19,24,29-30H,20-21H2,1-3H3,(H,35,36,38,41)/b16-14+,17-15+/t24-,29?,30-/m1/s1
InChIKeySMMVMAQCGMRZMA-NMKAJEHFSA-N
XLogP4.93
TPSA125.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.71
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(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
[(2R,5R)-3-benzoyloxy-4,4-difluoro-5-[2-oxo-4-(trimethylsilylamino)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate
CID 91287166
[(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 66696293
[(2R,3R,5R)-4,4-difluoro-5-methylsulfonyloxy-3-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate
CID 178184535
[(2S,3S,5S)-3-benzoyloxy-4,4-difluoro-5-[4-[[2-methyl-4-(3-oxo-1,2-benzoselenazol-2-yl)benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate
CID 52917510
[(2R,3R,4S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 154810093
[(2R,3R,5R)-5-[4-[(2-amino-3-methylbutanoyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 169179146
[(2R,3R,4R,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-chloro-4-methyloxolan-2-yl]methyl benzoate
CID 138958270
N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 59567436
[(2S,3S,5S)-3-benzoyloxy-5-[4-[[2-chloro-4-(3-oxo-1,2-benzoselenazol-2-yl)benzoyl]amino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methyl benzoate
CID 52917509
[3-benzoyloxy-5-[4-[[2-chloro-4-(3-oxo-1,2-benzoselenazol-2-yl)benzoyl]amino]-2-oxopyrimidin-1-yl]-4,4-difluorooxolan-2-yl]methyl benzoate
CID 75953320
[(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] prop-2-enyl carbonate
CID 90123601

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[Si](C)(C)CC(=O)Nc1ccn([C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)C(OC(=O)/C=C/c3ccccc3)C2(F)F)c(=O)n1.
What is the InChIKey of [(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?
The InChIKey is SMMVMAQCGMRZMA-NMKAJEHFSA-N. The full InChI is InChI=1S/C32H33F2N3O7Si/c1-45(2,3)21-26(38)35-25-18-19-37(31(41)36-25)30-32(33,34)29(44-28(40)17-15-23-12-8-5-9-13-23)24(43-30)20-42-27(39)16-14-22-10-6-4-7-11-22/h4-19,24,29-30H,20-21H2,1-3H3,(H,35,36,38,41)/b16-14+,17-15+/t24-,29?,30-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 637.71 g/mol, XLogP of 4.93, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 69121741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).