[(2R,3S,5S)-2-[4-(2-amino-4-methoxypyrimidin-5-yl)imidazol-1-yl]-5-[[benzyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-fluoro-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate

C34H46FN6O10P — CID 177083782

About [(2R,3S,5S)-2-[4-(2-amino-4-methoxypyrimidin-5-yl)imidazol-1-yl]-5-[[benzyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-fluoro-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate

[(2R,3S,5S)-2-[4-(2-amino-4-methoxypyrimidin-5-yl)imidazol-1-yl]-5-[[benzyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-fluoro-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (PubChem CID 177083782) has the molecular formula C34H46FN6O10P and a molecular weight of 748.75 g/mol. Its IUPAC name is [(2R,3S,5S)-2-[4-(2-amino-4-methoxypyrimidin-5-yl)imidazol-1-yl]-5-[[benzyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-fluoro-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2R,3S,5S)-2-[4-(2-amino-4-methoxypyrimidin-5-yl)imidazol-1-yl]-5-[[benzyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-fluoro-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
• PubChem CID: 177083782
• Molecular Formula: C34H46FN6O10P
• Molecular Weight: 748.75 g/mol
• Exact Mass: 748.30
• IUPAC Name: [(2R,3S,5S)-2-[4-(2-amino-4-methoxypyrimidin-5-yl)imidazol-1-yl]-5-[[benzyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-fluoro-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
• SMILES: COc1nc(N)ncc1-c1cn([C@@H]2O[C@](F)(CO[P@](=O)(Cc3ccccc3)N[C@@H](C)C(=O)OC(C)C)C(OC(=O)C(C)C)[C@@H]2OC(=O)C(C)C)cn1
• InChI: InChI=1S/C34H46FN6O10P/c1-19(2)30(42)49-26-27(50-31(43)20(3)4)34(35,51-29(26)41-15-25(38-18-41)24-14-37-33(36)39-28(24)46-8)17-47-52(45,16-23-12-10-9-11-13-23)40-22(7)32(44)48-21(5)6/h9-15,18-22,26-27,29H,16-17H2,1-8H3,(H,40,45)(H2,36,37,39)/t22-,26-,27?,29+,34+,52+/m0/s1
• InChIKey: OUDYXIJJJMAEIY-JPEUQNQNSA-N
• XLogP: 4.60
• TPSA: 205.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.75
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-2-[4-(2-amino-4-methoxypyrimidin-5-yl)imidazol-1-yl]-5-[[benzyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-fluoro-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

The IUPAC name of [(2R,3S,5S)-2-[4-(2-amino-4-methoxypyrimidin-5-yl)imidazol-1-yl]-5-[[benzyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-fluoro-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (CID 177083782) is [(2R,3S,5S)-2-[4-(2-amino-4-methoxypyrimidin-5-yl)imidazol-1-yl]-5-[[benzyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-fluoro-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate.

What is the SMILES notation for [(2R,3S,5S)-2-[4-(2-amino-4-methoxypyrimidin-5-yl)imidazol-1-yl]-5-[[benzyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-fluoro-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

The canonical SMILES for [(2R,3S,5S)-2-[4-(2-amino-4-methoxypyrimidin-5-yl)imidazol-1-yl]-5-[[benzyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-fluoro-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is COc1nc(N)ncc1-c1cn([C@@H]2O[C@](F)(CO[P@](=O)(Cc3ccccc3)N[C@@H](C)C(=O)OC(C)C)C(OC(=O)C(C)C)[C@@H]2OC(=O)C(C)C)cn1.

What is the InChIKey of [(2R,3S,5S)-2-[4-(2-amino-4-methoxypyrimidin-5-yl)imidazol-1-yl]-5-[[benzyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-fluoro-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

The InChIKey is OUDYXIJJJMAEIY-JPEUQNQNSA-N. The full InChI is InChI=1S/C34H46FN6O10P/c1-19(2)30(42)49-26-27(50-31(43)20(3)4)34(35,51-29(26)41-15-25(38-18-41)24-14-37-33(36)39-28(24)46-8)17-47-52(45,16-23-12-10-9-11-13-23)40-22(7)32(44)48-21(5)6/h9-15,18-22,26-27,29H,16-17H2,1-8H3,(H,40,45)(H2,36,37,39)/t22-,26-,27?,29+,34+,52+/m0/s1.

What are the key properties of [(2R,3S,5S)-2-[4-(2-amino-4-methoxypyrimidin-5-yl)imidazol-1-yl]-5-[[benzyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-fluoro-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?

[(2R,3S,5S)-2-[4-(2-amino-4-methoxypyrimidin-5-yl)imidazol-1-yl]-5-[[benzyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-fluoro-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate has a molecular weight of 748.75 g/mol, XLogP of 4.60, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5S)-2-[4-(2-amino-4-methoxypyrimidin-5-yl)imidazol-1-yl]-5-[[benzyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]-5-fluoro-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 177083782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).