[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate

C21H22FN3O8 — CID 126553862

About [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate

[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 126553862) has the molecular formula C21H22FN3O8 and a molecular weight of 463.42 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
• PubChem CID: 126553862
• Molecular Formula: C21H22FN3O8
• Molecular Weight: 463.42 g/mol
• Exact Mass: 463.14
• IUPAC Name: [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
• SMILES: CC(=O)O[C@H]1[C@@](C)(OC(C)=O)[C@H](n2ccc(N)nc2=O)O[C@@]1(F)COC(=O)c1ccccc1
• InChI: InChI=1S/C21H22FN3O8/c1-12(26)31-17-20(3,32-13(2)27)18(25-10-9-15(23)24-19(25)29)33-21(17,22)11-30-16(28)14-7-5-4-6-8-14/h4-10,17-18H,11H2,1-3H3,(H2,23,24,29)/t17-,18+,20+,21-/m0/s1
• InChIKey: KPPUYSJDGJULBP-ZSXPUABSSA-N
• XLogP: 1.13
• TPSA: 149.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.42
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate (CID 126553862) is [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate is CC(=O)O[C@H]1[C@@](C)(OC(C)=O)[C@H](n2ccc(N)nc2=O)O[C@@]1(F)COC(=O)c1ccccc1.

What is the InChIKey of [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate?

The InChIKey is KPPUYSJDGJULBP-ZSXPUABSSA-N. The full InChI is InChI=1S/C21H22FN3O8/c1-12(26)31-17-20(3,32-13(2)27)18(25-10-9-15(23)24-19(25)29)33-21(17,22)11-30-16(28)14-7-5-4-6-8-14/h4-10,17-18H,11H2,1-3H3,(H2,23,24,29)/t17-,18+,20+,21-/m0/s1.

What are the key properties of [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate?

[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 463.42 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 126553862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).