[(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

C26H27F2N3O9 — CID 86718324

IUPAC[(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
SMILESC=CCOC(=O)Nc1ccn([C@@H]2O[C@H](COC(=O)CCc3ccccc3)[C@@H](OC(=O)OCC=C)C2(F)F)c(=O)n1
InChIInChI=1S/C26H27F2N3O9/c1-3-14-36-24(34)30-19-12-13-31(23(33)29-19)22-26(27,28)21(40-25(35)37-15-4-2)18(39-22)16-38-20(32)11-10-17-8-6-5-7-9-17/h3-9,12-13,18,21-22H,1-2,10-11,14-16H2,(H,29,30,33,34)/t18-,21-,22-/m1/s1
InChIKeyLEDMBOCZAJXMCP-STZQEDGTSA-N
MW563.51 g/mol
LogP3.39
Rot. Bonds12

About [(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

[(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 (PubChem CID 86718324) has the molecular formula C26H27F2N3O9 and a molecular weight of 563.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID86718324
Molecular FormulaC26H27F2N3O9
Molecular Weight563.51 g/mol
Exact Mass563.17
IUPAC Name[(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
SMILESC=CCOC(=O)Nc1ccn([C@@H]2O[C@H](COC(=O)CCc3ccccc3)[C@@H](OC(=O)OCC=C)C2(F)F)c(=O)n1
InChIInChI=1S/C26H27F2N3O9/c1-3-14-36-24(34)30-19-12-13-31(23(33)29-19)22-26(27,28)21(40-25(35)37-15-4-2)18(39-22)16-38-20(32)11-10-17-8-6-5-7-9-17/h3-9,12-13,18,21-22H,1-2,10-11,14-16H2,(H,29,30,33,34)/t18-,21-,22-/m1/s1
InChIKeyLEDMBOCZAJXMCP-STZQEDGTSA-N
XLogP3.39
TPSA144.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.51
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] prop-2-enyl carbonate
CID 90123601
5-[[(2S,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]-5-oxopentanoic acid
CID 142893360
[(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate
CID 90123605
[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)-4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 3-pyridin-3-ylpropanoate
CID 90123558
benzyl [(3R,5R)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] carbonate
CID 154487205
[(2R,5R)-3-benzoyloxy-4,4-difluoro-5-[2-oxo-4-(trimethylsilylamino)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate
CID 91287166
[(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-[4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 8-oxo-9-phenylnonanoate
CID 147001028
[(2R,3R,5R)-4,4-difluoro-5-[4-(heptoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 6-oxo-7-phenylheptanoate
CID 149335463
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-phenylpropanoate
CID 167529533
phenyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 58957859

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CCOC(=O)Nc1ccn([C@@H]2O[C@H](COC(=O)CCc3ccccc3)[C@@H](OC(=O)OCC=C)C2(F)F)c(=O)n1.
What is the InChIKey of [(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?
The InChIKey is LEDMBOCZAJXMCP-STZQEDGTSA-N. The full InChI is InChI=1S/C26H27F2N3O9/c1-3-14-36-24(34)30-19-12-13-31(23(33)29-19)22-26(27,28)21(40-25(35)37-15-4-2)18(39-22)16-38-20(32)11-10-17-8-6-5-7-9-17/h3-9,12-13,18,21-22H,1-2,10-11,14-16H2,(H,29,30,33,34)/t18-,21-,22-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 563.51 g/mol, XLogP of 3.39, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 86718324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).