[(2R,3R,5R)-4,4-difluoro-5-[4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 8-oxo-9-phenylnonanoate

C31H41F2N3O8 — CID 147001028

About [(2R,3R,5R)-4,4-difluoro-5-[4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 8-oxo-9-phenylnonanoate

[(2R,3R,5R)-4,4-difluoro-5-[4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 8-oxo-9-phenylnonanoate (PubChem CID 147001028) has the molecular formula C31H41F2N3O8 and a molecular weight of 621.68 g/mol. Its IUPAC name is [(2R,3R,5R)-4,4-difluoro-5-[4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 8-oxo-9-phenylnonanoate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-4,4-difluoro-5-[4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 8-oxo-9-phenylnonanoate
• PubChem CID: 147001028
• Molecular Formula: C31H41F2N3O8
• Molecular Weight: 621.68 g/mol
• Exact Mass: 621.29
• IUPAC Name: [(2R,3R,5R)-4,4-difluoro-5-[4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 8-oxo-9-phenylnonanoate
• SMILES: CCCCCCOC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OC(=O)CCCCCCC(=O)Cc3ccccc3)C2(F)F)c(=O)n1
• InChI: InChI=1S/C31H41F2N3O8/c1-2-3-4-12-19-42-30(41)35-25-17-18-36(29(40)34-25)28-31(32,33)27(24(21-37)43-28)44-26(39)16-11-6-5-10-15-23(38)20-22-13-8-7-9-14-22/h7-9,13-14,17-18,24,27-28,37H,2-6,10-12,15-16,19-21H2,1H3,(H,34,35,40,41)/t24-,27-,28-/m1/s1
• InChIKey: ASAONBBRZBMXGM-RYRVMRHHSA-N
• XLogP: 4.96
• TPSA: 146.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.68
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-4,4-difluoro-5-[4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 8-oxo-9-phenylnonanoate?

The IUPAC name of [(2R,3R,5R)-4,4-difluoro-5-[4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 8-oxo-9-phenylnonanoate (CID 147001028) is [(2R,3R,5R)-4,4-difluoro-5-[4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 8-oxo-9-phenylnonanoate.

What is the SMILES notation for [(2R,3R,5R)-4,4-difluoro-5-[4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 8-oxo-9-phenylnonanoate?

The canonical SMILES for [(2R,3R,5R)-4,4-difluoro-5-[4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 8-oxo-9-phenylnonanoate is CCCCCCOC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OC(=O)CCCCCCC(=O)Cc3ccccc3)C2(F)F)c(=O)n1.

What is the InChIKey of [(2R,3R,5R)-4,4-difluoro-5-[4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 8-oxo-9-phenylnonanoate?

The InChIKey is ASAONBBRZBMXGM-RYRVMRHHSA-N. The full InChI is InChI=1S/C31H41F2N3O8/c1-2-3-4-12-19-42-30(41)35-25-17-18-36(29(40)34-25)28-31(32,33)27(24(21-37)43-28)44-26(39)16-11-6-5-10-15-23(38)20-22-13-8-7-9-14-22/h7-9,13-14,17-18,24,27-28,37H,2-6,10-12,15-16,19-21H2,1H3,(H,34,35,40,41)/t24-,27-,28-/m1/s1.

What are the key properties of [(2R,3R,5R)-4,4-difluoro-5-[4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 8-oxo-9-phenylnonanoate?

[(2R,3R,5R)-4,4-difluoro-5-[4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 8-oxo-9-phenylnonanoate has a molecular weight of 621.68 g/mol, XLogP of 4.96, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-4,4-difluoro-5-[4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 8-oxo-9-phenylnonanoate is sourced from PubChem (CID 147001028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).