[(2R,3S,5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-octadec-9-enoate

C28H45F2N3O5 — CID 122520067

About [(2R,3S,5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-octadec-9-enoate

[(2R,3S,5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-octadec-9-enoate (PubChem CID 122520067) has the molecular formula C28H45F2N3O5 and a molecular weight of 541.68 g/mol. Its IUPAC name is [(2R,3S,5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(2R,3S,5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-octadec-9-enoate
• PubChem CID: 122520067
• Molecular Formula: C28H45F2N3O5
• Molecular Weight: 541.68 g/mol
• Exact Mass: 541.33
• IUPAC Name: [(2R,3S,5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](Cn2ccc(N)nc2=O)C(F)(F)[C@H]1O
• InChI: InChI=1S/C28H45F2N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(34)37-21-22-26(35)28(29,30)23(38-22)20-33-19-18-24(31)32-27(33)36/h9-10,18-19,22-23,26,35H,2-8,11-17,20-21H2,1H3,(H2,31,32,36)/b10-9+/t22-,23+,26+/m1/s1
• InChIKey: PNKWYXIRDVTXNP-LOCIIXGGSA-N
• XLogP: 5.17
• TPSA: 116.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.68
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-octadec-9-enoate?

The IUPAC name of [(2R,3S,5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-octadec-9-enoate (CID 122520067) is [(2R,3S,5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-octadec-9-enoate.

What is the SMILES notation for [(2R,3S,5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-octadec-9-enoate?

The canonical SMILES for [(2R,3S,5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](Cn2ccc(N)nc2=O)C(F)(F)[C@H]1O.

What is the InChIKey of [(2R,3S,5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-octadec-9-enoate?

The InChIKey is PNKWYXIRDVTXNP-LOCIIXGGSA-N. The full InChI is InChI=1S/C28H45F2N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(34)37-21-22-26(35)28(29,30)23(38-22)20-33-19-18-24(31)32-27(33)36/h9-10,18-19,22-23,26,35H,2-8,11-17,20-21H2,1H3,(H2,31,32,36)/b10-9+/t22-,23+,26+/m1/s1.

What are the key properties of [(2R,3S,5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-octadec-9-enoate?

[(2R,3S,5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-octadec-9-enoate has a molecular weight of 541.68 g/mol, XLogP of 5.17, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-octadec-9-enoate is sourced from PubChem (CID 122520067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).