19-[[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-19-oxononadecanoate

C29H46F2N3O6- — CID 159881033

About 19-[[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-19-oxononadecanoate

19-[[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-19-oxononadecanoate (PubChem CID 159881033) has the molecular formula C29H46F2N3O6- and a molecular weight of 570.70 g/mol. Its IUPAC name is 19-[[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-19-oxononadecanoate.

Molecular Properties

• Compound Name: 19-[[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-19-oxononadecanoate
• PubChem CID: 159881033
• Molecular Formula: C29H46F2N3O6-
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.34
• IUPAC Name: 19-[[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-19-oxononadecanoate
• SMILES: C=C1N=C(N)C=CN1[C@@H]1O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(=O)[O-])[C@H](O)C1(F)F
• InChI: InChI=1S/C29H47F2N3O6/c1-22-33-24(32)19-20-34(22)28-29(30,31)27(38)23(40-28)21-39-26(37)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-25(35)36/h19-20,23,27-28,38H,1-18,21H2,(H2,32,33)(H,35,36)/p-1/t23-,27+,28-/m1/s1
• InChIKey: NTNIMMYZCPXOSY-KEKPKEOLSA-M
• XLogP: 4.29
• TPSA: 137.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.70
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-[[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-19-oxononadecanoate?

The IUPAC name of 19-[[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-19-oxononadecanoate (CID 159881033) is 19-[[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-19-oxononadecanoate.

What is the SMILES notation for 19-[[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-19-oxononadecanoate?

The canonical SMILES for 19-[[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-19-oxononadecanoate is C=C1N=C(N)C=CN1[C@@H]1O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(=O)[O-])[C@H](O)C1(F)F.

What is the InChIKey of 19-[[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-19-oxononadecanoate?

The InChIKey is NTNIMMYZCPXOSY-KEKPKEOLSA-M. The full InChI is InChI=1S/C29H47F2N3O6/c1-22-33-24(32)19-20-34(22)28-29(30,31)27(38)23(40-28)21-39-26(37)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-25(35)36/h19-20,23,27-28,38H,1-18,21H2,(H2,32,33)(H,35,36)/p-1/t23-,27+,28-/m1/s1.

What are the key properties of 19-[[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-19-oxononadecanoate?

19-[[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-19-oxononadecanoate has a molecular weight of 570.70 g/mol, XLogP of 4.29, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[[(2R,3S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-19-oxononadecanoate is sourced from PubChem (CID 159881033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).