[(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

C38H28F2N4O8Se — CID 52917510

About [(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

[(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 (PubChem CID 52917510) has the molecular formula C38H28F2N4O8Se and a molecular weight of 785.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 52917510
• Molecular Formula: C38H28F2N4O8Se
• Molecular Weight: 785.62 g/mol
• Exact Mass: 786.10
• IUPAC Name: [(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
• SMILES: Cc1cc(-n2[se]c3ccccc3c2=O)ccc1C(=O)Nc1ccn([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2(F)F)c(=O)n1
• InChI: InChI=1S/C38H28F2N4O8Se/c1-22-20-25(44-33(46)27-14-8-9-15-29(27)53-44)16-17-26(22)32(45)41-30-18-19-43(37(49)42-30)36-38(39,40)31(52-35(48)24-12-6-3-7-13-24)28(51-36)21-50-34(47)23-10-4-2-5-11-23/h2-20,28,31,36H,21H2,1H3,(H,41,42,45,49)/t28-,31-,36-/m0/s1
• InChIKey: VSENSRQYNLSKMR-IVHROCDYSA-N
• XLogP: 4.78
• TPSA: 147.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.62
LogP ≤ 5	4.78
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-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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is Cc1cc(-n2[se]c3ccccc3c2=O)ccc1C(=O)Nc1ccn([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2(F)F)c(=O)n1.

What is the InChIKey of [(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?

The InChIKey is VSENSRQYNLSKMR-IVHROCDYSA-N. The full InChI is InChI=1S/C38H28F2N4O8Se/c1-22-20-25(44-33(46)27-14-8-9-15-29(27)53-44)16-17-26(22)32(45)41-30-18-19-43(37(49)42-30)36-38(39,40)31(52-35(48)24-12-6-3-7-13-24)28(51-36)21-50-34(47)23-10-4-2-5-11-23/h2-20,28,31,36H,21H2,1H3,(H,41,42,45,49)/t28-,31-,36-/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 785.62 g/mol, XLogP of 4.78, 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-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 is sourced from PubChem (CID 52917510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).