[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[[(2S,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate

C36H58N7O16P — CID 140917055

About [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[[(2S,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[[(2S,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate (PubChem CID 140917055) has the molecular formula C36H58N7O16P and a molecular weight of 875.87 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[[(2S,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[[(2S,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
• PubChem CID: 140917055
• Molecular Formula: C36H58N7O16P
• Molecular Weight: 875.87 g/mol
• Exact Mass: 875.37
• IUPAC Name: [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[[(2S,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@H]1[C@H](OCCOCCOCCOP(=O)(N(C(C)C)C(C)C)[C@]2(n3cnc4c(N)ncnc43)C[C@H](O)[C@@H](CO)O2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C36H58N7O16P/c1-20(2)43(21(3)4)60(50,36(15-26(49)27(16-44)59-36)42-19-40-30-33(37)38-18-39-34(30)42)55-14-12-52-10-9-51-11-13-53-35-29(41-22(5)45)32(57-25(8)48)31(56-24(7)47)28(58-35)17-54-23(6)46/h18-21,26-29,31-32,35,44,49H,9-17H2,1-8H3,(H,41,45)(H2,37,38,39)/t26-,27+,28+,29+,31-,32+,35+,36-,60?/m0/s1
• InChIKey: GPDYUGYAXPNTBC-FAEKUYFVSA-N
• XLogP: 0.20
• TPSA: 293.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.87
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[[(2S,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[[(2S,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate (CID 140917055) is [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[[(2S,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[[(2S,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[[(2S,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@H](OCCOCCOCCOP(=O)(N(C(C)C)C(C)C)[C@]2(n3cnc4c(N)ncnc43)C[C@H](O)[C@@H](CO)O2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[[(2S,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?

The InChIKey is GPDYUGYAXPNTBC-FAEKUYFVSA-N. The full InChI is InChI=1S/C36H58N7O16P/c1-20(2)43(21(3)4)60(50,36(15-26(49)27(16-44)59-36)42-19-40-30-33(37)38-18-39-34(30)42)55-14-12-52-10-9-51-11-13-53-35-29(41-22(5)45)32(57-25(8)48)31(56-24(7)47)28(58-35)17-54-23(6)46/h18-21,26-29,31-32,35,44,49H,9-17H2,1-8H3,(H,41,45)(H2,37,38,39)/t26-,27+,28+,29+,31-,32+,35+,36-,60?/m0/s1.

What are the key properties of [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[[(2S,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?

[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[[(2S,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 875.87 g/mol, XLogP of 0.20, 22 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[[(2S,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 140917055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).