[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-heptadec-8-enoate

C26H41F2N3O5 — CID 71465247

About [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-heptadec-8-enoate

[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-heptadec-8-enoate (PubChem CID 71465247) has the molecular formula C26H41F2N3O5 and a molecular weight of 513.63 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-heptadec-8-enoate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-heptadec-8-enoate
• PubChem CID: 71465247
• Molecular Formula: C26H41F2N3O5
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.30
• IUPAC Name: [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-heptadec-8-enoate
• SMILES: CCCCCCCC/C=C/CCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O
• InChI: InChI=1S/C26H41F2N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(32)35-19-20-23(33)26(27,28)24(36-20)31-18-17-21(29)30-25(31)34/h9-10,17-18,20,23-24,33H,2-8,11-16,19H2,1H3,(H2,29,30,34)/b10-9+/t20-,23-,24-/m1/s1
• InChIKey: GKDMVTCZCHDONE-NRPZEPFBSA-N
• XLogP: 4.91
• TPSA: 116.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	4.91
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,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-heptadec-8-enoate?

The IUPAC name of [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-heptadec-8-enoate (CID 71465247) is [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-heptadec-8-enoate.

What is the SMILES notation for [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-heptadec-8-enoate?

The canonical SMILES for [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-heptadec-8-enoate is CCCCCCCC/C=C/CCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O.

What is the InChIKey of [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-heptadec-8-enoate?

The InChIKey is GKDMVTCZCHDONE-NRPZEPFBSA-N. The full InChI is InChI=1S/C26H41F2N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(32)35-19-20-23(33)26(27,28)24(36-20)31-18-17-21(29)30-25(31)34/h9-10,17-18,20,23-24,33H,2-8,11-16,19H2,1H3,(H2,29,30,34)/b10-9+/t20-,23-,24-/m1/s1.

What are the key properties of [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-heptadec-8-enoate?

[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-heptadec-8-enoate has a molecular weight of 513.63 g/mol, XLogP of 4.91, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-heptadec-8-enoate is sourced from PubChem (CID 71465247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).