[(2R,3S,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-azido-3-benzoyloxythiolan-2-yl]methyl benzoate

C25H22N6O6S — CID 10816149

About [(2R,3S,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-azido-3-benzoyloxythiolan-2-yl]methyl benzoate

[(2R,3S,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-azido-3-benzoyloxythiolan-2-yl]methyl benzoate (PubChem CID 10816149) has the molecular formula C25H22N6O6S and a molecular weight of 534.55 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-azido-3-benzoyloxythiolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-azido-3-benzoyloxythiolan-2-yl]methyl benzoate
• PubChem CID: 10816149
• Molecular Formula: C25H22N6O6S
• Molecular Weight: 534.55 g/mol
• Exact Mass: 534.13
• IUPAC Name: [(2R,3S,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-azido-3-benzoyloxythiolan-2-yl]methyl benzoate
• SMILES: CC(=O)Nc1ccn([C@@H]2S[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2N=[N+]=[N-])c(=O)n1
• InChI: InChI=1S/C25H22N6O6S/c1-15(32)27-19-12-13-31(25(35)28-19)22-20(29-30-26)21(37-24(34)17-10-6-3-7-11-17)18(38-22)14-36-23(33)16-8-4-2-5-9-16/h2-13,18,20-22H,14H2,1H3,(H,27,28,32,35)/t18-,20+,21-,22-/m1/s1
• InChIKey: KBCSVRBIWMCTHX-FVTFTPSCSA-N
• XLogP: 3.58
• TPSA: 165.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.55
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-azido-3-benzoyloxythiolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-azido-3-benzoyloxythiolan-2-yl]methyl benzoate (CID 10816149) is [(2R,3S,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-azido-3-benzoyloxythiolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-azido-3-benzoyloxythiolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-azido-3-benzoyloxythiolan-2-yl]methyl benzoate is CC(=O)Nc1ccn([C@@H]2S[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2N=[N+]=[N-])c(=O)n1.

What is the InChIKey of [(2R,3S,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-azido-3-benzoyloxythiolan-2-yl]methyl benzoate?

The InChIKey is KBCSVRBIWMCTHX-FVTFTPSCSA-N. The full InChI is InChI=1S/C25H22N6O6S/c1-15(32)27-19-12-13-31(25(35)28-19)22-20(29-30-26)21(37-24(34)17-10-6-3-7-11-17)18(38-22)14-36-23(33)16-8-4-2-5-9-16/h2-13,18,20-22H,14H2,1H3,(H,27,28,32,35)/t18-,20+,21-,22-/m1/s1.

What are the key properties of [(2R,3S,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-azido-3-benzoyloxythiolan-2-yl]methyl benzoate?

[(2R,3S,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-azido-3-benzoyloxythiolan-2-yl]methyl benzoate has a molecular weight of 534.55 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-azido-3-benzoyloxythiolan-2-yl]methyl benzoate is sourced from PubChem (CID 10816149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).