[(2R,3R,4R,5R)-4-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxymethoxy]-5-(6-aminopurin-9-yl)-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]methoxy-tert-butylphosphinic acid

C36H62N7O15P — CID 170655050

About [(2R,3R,4R,5R)-4-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxymethoxy]-5-(6-aminopurin-9-yl)-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]methoxy-tert-butylphosphinic acid

[(2R,3R,4R,5R)-4-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxymethoxy]-5-(6-aminopurin-9-yl)-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]methoxy-tert-butylphosphinic acid (PubChem CID 170655050) has the molecular formula C36H62N7O15P and a molecular weight of 863.90 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxymethoxy]-5-(6-aminopurin-9-yl)-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]methoxy-tert-butylphosphinic acid.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-4-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxymethoxy]-5-(6-aminopurin-9-yl)-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]methoxy-tert-butylphosphinic acid
• PubChem CID: 170655050
• Molecular Formula: C36H62N7O15P
• Molecular Weight: 863.90 g/mol
• Exact Mass: 863.40
• IUPAC Name: [(2R,3R,4R,5R)-4-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxymethoxy]-5-(6-aminopurin-9-yl)-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]methoxy-tert-butylphosphinic acid
• SMILES: CC(=O)N[C@H]1[C@H](OCCCCC(=O)NCCOCCOCO[C@@H]2[C@H](OC(C)(C)C)[C@@H](COP(=O)(O)C(C)(C)C)O[C@H]2n2cnc3c(N)ncnc32)O[C@H](CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C36H62N7O15P/c1-21(45)42-25-28(48)27(47)22(16-44)57-34(25)53-12-9-8-10-24(46)38-11-13-51-14-15-52-20-54-30-29(58-35(2,3)4)23(17-55-59(49,50)36(5,6)7)56-33(30)43-19-41-26-31(37)39-18-40-32(26)43/h18-19,22-23,25,27-30,33-34,44,47-48H,8-17,20H2,1-7H3,(H,38,46)(H,42,45)(H,49,50)(H2,37,39,40)/t22-,23-,25-,27+,28-,29-,30-,33-,34-/m1/s1
• InChIKey: OJCNHTQBVODTNZ-NGZHSIJZSA-N
• XLogP: 0.11
• TPSA: 299.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.90
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxymethoxy]-5-(6-aminopurin-9-yl)-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]methoxy-tert-butylphosphinic acid?

The IUPAC name of [(2R,3R,4R,5R)-4-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxymethoxy]-5-(6-aminopurin-9-yl)-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]methoxy-tert-butylphosphinic acid (CID 170655050) is [(2R,3R,4R,5R)-4-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxymethoxy]-5-(6-aminopurin-9-yl)-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]methoxy-tert-butylphosphinic acid.

What is the SMILES notation for [(2R,3R,4R,5R)-4-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxymethoxy]-5-(6-aminopurin-9-yl)-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]methoxy-tert-butylphosphinic acid?

The canonical SMILES for [(2R,3R,4R,5R)-4-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxymethoxy]-5-(6-aminopurin-9-yl)-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]methoxy-tert-butylphosphinic acid is CC(=O)N[C@H]1[C@H](OCCCCC(=O)NCCOCCOCO[C@@H]2[C@H](OC(C)(C)C)[C@@H](COP(=O)(O)C(C)(C)C)O[C@H]2n2cnc3c(N)ncnc32)O[C@H](CO)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3R,4R,5R)-4-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxymethoxy]-5-(6-aminopurin-9-yl)-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]methoxy-tert-butylphosphinic acid?

The InChIKey is OJCNHTQBVODTNZ-NGZHSIJZSA-N. The full InChI is InChI=1S/C36H62N7O15P/c1-21(45)42-25-28(48)27(47)22(16-44)57-34(25)53-12-9-8-10-24(46)38-11-13-51-14-15-52-20-54-30-29(58-35(2,3)4)23(17-55-59(49,50)36(5,6)7)56-33(30)43-19-41-26-31(37)39-18-40-32(26)43/h18-19,22-23,25,27-30,33-34,44,47-48H,8-17,20H2,1-7H3,(H,38,46)(H,42,45)(H,49,50)(H2,37,39,40)/t22-,23-,25-,27+,28-,29-,30-,33-,34-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-4-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxymethoxy]-5-(6-aminopurin-9-yl)-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]methoxy-tert-butylphosphinic acid?

[(2R,3R,4R,5R)-4-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxymethoxy]-5-(6-aminopurin-9-yl)-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]methoxy-tert-butylphosphinic acid has a molecular weight of 863.90 g/mol, XLogP of 0.11, 22 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-4-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]ethoxy]ethoxymethoxy]-5-(6-aminopurin-9-yl)-3-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]methoxy-tert-butylphosphinic acid is sourced from PubChem (CID 170655050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).