[(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

C37H25ClF2N4O8Se — CID 52917509

About [(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

[(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 (PubChem CID 52917509) has the molecular formula C37H25ClF2N4O8Se and a molecular weight of 806.04 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 52917509
• Molecular Formula: C37H25ClF2N4O8Se
• Molecular Weight: 806.04 g/mol
• Exact Mass: 806.05
• IUPAC Name: [(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
• SMILES: O=C(OC[C@@H]1O[C@H](n2ccc(NC(=O)c3ccc(-n4[se]c5ccccc5c4=O)cc3Cl)nc2=O)C(F)(F)[C@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C37H25ClF2N4O8Se/c38-26-19-23(44-32(46)25-13-7-8-14-28(25)53-44)15-16-24(26)31(45)41-29-17-18-43(36(49)42-29)35-37(39,40)30(52-34(48)22-11-5-2-6-12-22)27(51-35)20-50-33(47)21-9-3-1-4-10-21/h1-19,27,30,35H,20H2,(H,41,42,45,49)/t27-,30-,35-/m0/s1
• InChIKey: MKDYHTZCYPKHKT-FNTULBQZSA-N
• XLogP: 5.13
• TPSA: 147.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.04
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is O=C(OC[C@@H]1O[C@H](n2ccc(NC(=O)c3ccc(-n4[se]c5ccccc5c4=O)cc3Cl)nc2=O)C(F)(F)[C@H]1OC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(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?

The InChIKey is MKDYHTZCYPKHKT-FNTULBQZSA-N. The full InChI is InChI=1S/C37H25ClF2N4O8Se/c38-26-19-23(44-32(46)25-13-7-8-14-28(25)53-44)15-16-24(26)31(45)41-29-17-18-43(36(49)42-29)35-37(39,40)30(52-34(48)22-11-5-2-6-12-22)27(51-35)20-50-33(47)21-9-3-1-4-10-21/h1-19,27,30,35H,20H2,(H,41,42,45,49)/t27-,30-,35-/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 806.04 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 52917509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).