[(2R,4S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

C32H58N6O18P2 — CID 70799959

About [(2R,4S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

[(2R,4S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 70799959) has the molecular formula C32H58N6O18P2 and a molecular weight of 876.79 g/mol. Its IUPAC name is [(2R,4S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
• PubChem CID: 70799959
• Molecular Formula: C32H58N6O18P2
• Molecular Weight: 876.79 g/mol
• Exact Mass: 876.33
• IUPAC Name: [(2R,4S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
• SMILES: CC1(C)CC(C(=O)NCCOCCOCCOCCOCCC(=O)NCCCc2cn([C@@H]3O[C@H](COP(=O)(O)O)C(OP(=O)(O)O)[C@@H]3O)c(=O)nc2N)C(C)(C)N1O
• InChI: InChI=1S/C32H58N6O18P2/c1-31(2)18-22(32(3,4)38(31)43)28(41)35-9-11-51-13-15-53-17-16-52-14-12-50-10-7-24(39)34-8-5-6-21-19-37(30(42)36-27(21)33)29-25(40)26(56-58(47,48)49)23(55-29)20-54-57(44,45)46/h19,22-23,25-26,29,40,43H,5-18,20H2,1-4H3,(H,34,39)(H,35,41)(H2,33,36,42)(H2,44,45,46)(H2,47,48,49)/t22?,23-,25+,26?,29-/m1/s1
• InChIKey: WFSKJAZANVJFCA-WCQIUEDZSA-N
• XLogP: -1.44
• TPSA: 342.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.79
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

The IUPAC name of [(2R,4S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (CID 70799959) is [(2R,4S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate.

What is the SMILES notation for [(2R,4S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

The canonical SMILES for [(2R,4S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is CC1(C)CC(C(=O)NCCOCCOCCOCCOCCC(=O)NCCCc2cn([C@@H]3O[C@H](COP(=O)(O)O)C(OP(=O)(O)O)[C@@H]3O)c(=O)nc2N)C(C)(C)N1O.

What is the InChIKey of [(2R,4S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

The InChIKey is WFSKJAZANVJFCA-WCQIUEDZSA-N. The full InChI is InChI=1S/C32H58N6O18P2/c1-31(2)18-22(32(3,4)38(31)43)28(41)35-9-11-51-13-15-53-17-16-52-14-12-50-10-7-24(39)34-8-5-6-21-19-37(30(42)36-27(21)33)29-25(40)26(56-58(47,48)49)23(55-29)20-54-57(44,45)46/h19,22-23,25-26,29,40,43H,5-18,20H2,1-4H3,(H,34,39)(H,35,41)(H2,33,36,42)(H2,44,45,46)(H2,47,48,49)/t22?,23-,25+,26?,29-/m1/s1.

What are the key properties of [(2R,4S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

[(2R,4S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 876.79 g/mol, XLogP of -1.44, 26 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 70799959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).