[(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-4-(3-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate

C19H26FN3O8 — CID 54018598

About [(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-4-(3-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate

[(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-4-(3-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate (PubChem CID 54018598) has the molecular formula C19H26FN3O8 and a molecular weight of 443.43 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-4-(3-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-4-(3-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
• PubChem CID: 54018598
• Molecular Formula: C19H26FN3O8
• Molecular Weight: 443.43 g/mol
• Exact Mass: 443.17
• IUPAC Name: [(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-4-(3-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](C)O[C@H]1n1cc(F)c(NC(=O)OCCC(C)C)nc1=O
• InChI: InChI=1S/C19H26FN3O8/c1-9(2)6-7-28-19(27)22-16-13(20)8-23(18(26)21-16)17-15(31-12(5)25)14(10(3)29-17)30-11(4)24/h8-10,14-15,17H,6-7H2,1-5H3,(H,21,22,26,27)/t10-,14-,15-,17-/m1/s1
• InChIKey: KXINDFSMIQLNEG-GWBBYGMBSA-N
• XLogP: 1.76
• TPSA: 135.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.43
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-4-(3-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate?

The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-4-(3-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate (CID 54018598) is [(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-4-(3-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate.

What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-4-(3-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate?

The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-4-(3-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](C)O[C@H]1n1cc(F)c(NC(=O)OCCC(C)C)nc1=O.

What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-4-(3-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate?

The InChIKey is KXINDFSMIQLNEG-GWBBYGMBSA-N. The full InChI is InChI=1S/C19H26FN3O8/c1-9(2)6-7-28-19(27)22-16-13(20)8-23(18(26)21-16)17-15(31-12(5)25)14(10(3)29-17)30-11(4)24/h8-10,14-15,17H,6-7H2,1-5H3,(H,21,22,26,27)/t10-,14-,15-,17-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-4-(3-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate?

[(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-4-(3-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate has a molecular weight of 443.43 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-4-(3-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate is sourced from PubChem (CID 54018598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).