[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-benzoyloxy-2-(benzoyloxymethyl)oxolan-3-yl] 3-chlorobenzoate

C30H23ClN6O8 — CID 91041454

About [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-benzoyloxy-2-(benzoyloxymethyl)oxolan-3-yl] 3-chlorobenzoate

[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-benzoyloxy-2-(benzoyloxymethyl)oxolan-3-yl] 3-chlorobenzoate (PubChem CID 91041454) has the molecular formula C30H23ClN6O8 and a molecular weight of 631.00 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-benzoyloxy-2-(benzoyloxymethyl)oxolan-3-yl] 3-chlorobenzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-benzoyloxy-2-(benzoyloxymethyl)oxolan-3-yl] 3-chlorobenzoate
• PubChem CID: 91041454
• Molecular Formula: C30H23ClN6O8
• Molecular Weight: 631.00 g/mol
• Exact Mass: 630.13
• IUPAC Name: [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-benzoyloxy-2-(benzoyloxymethyl)oxolan-3-yl] 3-chlorobenzoate
• SMILES: [N-]=[N+]=N[C@]1(COC(=O)c2ccccc2)O[C@@H](n2ccc(N)nc2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1cccc(Cl)c1
• InChI: InChI=1S/C30H23ClN6O8/c31-21-13-7-12-20(16-21)28(40)44-24-23(43-27(39)19-10-5-2-6-11-19)25(37-15-14-22(32)34-29(37)41)45-30(24,35-36-33)17-42-26(38)18-8-3-1-4-9-18/h1-16,23-25H,17H2,(H2,32,34,41)/t23-,24+,25-,30-/m1/s1
• InChIKey: WKDDYWVSAFSDDC-FJRSXGRASA-N
• XLogP: 4.32
• TPSA: 197.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.00
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-benzoyloxy-2-(benzoyloxymethyl)oxolan-3-yl] 3-chlorobenzoate?

The IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-benzoyloxy-2-(benzoyloxymethyl)oxolan-3-yl] 3-chlorobenzoate (CID 91041454) is [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-benzoyloxy-2-(benzoyloxymethyl)oxolan-3-yl] 3-chlorobenzoate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-benzoyloxy-2-(benzoyloxymethyl)oxolan-3-yl] 3-chlorobenzoate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-benzoyloxy-2-(benzoyloxymethyl)oxolan-3-yl] 3-chlorobenzoate is [N-]=[N+]=N[C@]1(COC(=O)c2ccccc2)O[C@@H](n2ccc(N)nc2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1cccc(Cl)c1.

What is the InChIKey of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-benzoyloxy-2-(benzoyloxymethyl)oxolan-3-yl] 3-chlorobenzoate?

The InChIKey is WKDDYWVSAFSDDC-FJRSXGRASA-N. The full InChI is InChI=1S/C30H23ClN6O8/c31-21-13-7-12-20(16-21)28(40)44-24-23(43-27(39)19-10-5-2-6-11-19)25(37-15-14-22(32)34-29(37)41)45-30(24,35-36-33)17-42-26(38)18-8-3-1-4-9-18/h1-16,23-25H,17H2,(H2,32,34,41)/t23-,24+,25-,30-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-benzoyloxy-2-(benzoyloxymethyl)oxolan-3-yl] 3-chlorobenzoate?

[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-benzoyloxy-2-(benzoyloxymethyl)oxolan-3-yl] 3-chlorobenzoate has a molecular weight of 631.00 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-4-benzoyloxy-2-(benzoyloxymethyl)oxolan-3-yl] 3-chlorobenzoate is sourced from PubChem (CID 91041454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).