[(2R,3R,4R,5R)-4-dodecanoyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] dodecanoate

C39H66FN3O8 — CID 142751624

About [(2R,3R,4R,5R)-4-dodecanoyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] dodecanoate

[(2R,3R,4R,5R)-4-dodecanoyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] dodecanoate (PubChem CID 142751624) has the molecular formula C39H66FN3O8 and a molecular weight of 723.97 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-dodecanoyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] dodecanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-4-dodecanoyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] dodecanoate
• PubChem CID: 142751624
• Molecular Formula: C39H66FN3O8
• Molecular Weight: 723.97 g/mol
• Exact Mass: 723.48
• IUPAC Name: [(2R,3R,4R,5R)-4-dodecanoyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC(=O)CCCCCCCCCCC)[C@@H](C)O[C@H]1n1cc(F)c(NC(=O)OCCCCC)nc1=O
• InChI: InChI=1S/C39H66FN3O8/c1-5-8-11-13-15-17-19-21-23-26-32(44)50-34-30(4)49-37(35(34)51-33(45)27-24-22-20-18-16-14-12-9-6-2)43-29-31(40)36(41-38(43)46)42-39(47)48-28-25-10-7-3/h29-30,34-35,37H,5-28H2,1-4H3,(H,41,42,46,47)/t30-,34-,35-,37-/m1/s1
• InChIKey: QSCRHYHMHALVBV-RIKHLAMWSA-N
• XLogP: 9.70
• TPSA: 135.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.97
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-dodecanoyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] dodecanoate?

The IUPAC name of [(2R,3R,4R,5R)-4-dodecanoyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] dodecanoate (CID 142751624) is [(2R,3R,4R,5R)-4-dodecanoyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] dodecanoate.

What is the SMILES notation for [(2R,3R,4R,5R)-4-dodecanoyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] dodecanoate?

The canonical SMILES for [(2R,3R,4R,5R)-4-dodecanoyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] dodecanoate is CCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC(=O)CCCCCCCCCCC)[C@@H](C)O[C@H]1n1cc(F)c(NC(=O)OCCCCC)nc1=O.

What is the InChIKey of [(2R,3R,4R,5R)-4-dodecanoyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] dodecanoate?

The InChIKey is QSCRHYHMHALVBV-RIKHLAMWSA-N. The full InChI is InChI=1S/C39H66FN3O8/c1-5-8-11-13-15-17-19-21-23-26-32(44)50-34-30(4)49-37(35(34)51-33(45)27-24-22-20-18-16-14-12-9-6-2)43-29-31(40)36(41-38(43)46)42-39(47)48-28-25-10-7-3/h29-30,34-35,37H,5-28H2,1-4H3,(H,41,42,46,47)/t30-,34-,35-,37-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-4-dodecanoyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] dodecanoate?

[(2R,3R,4R,5R)-4-dodecanoyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] dodecanoate has a molecular weight of 723.97 g/mol, XLogP of 9.70, 28 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-dodecanoyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] dodecanoate is sourced from PubChem (CID 142751624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).