[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-3-phenoxypropyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate

C69H90N7O22P — CID 118953044

About [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-3-phenoxypropyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-3-phenoxypropyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate (PubChem CID 118953044) has the molecular formula C69H90N7O22P and a molecular weight of 1400.48 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-3-phenoxypropyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]ethoxy]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-[2-[2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-3-phenoxypropyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
• PubChem CID: 118953044
• Molecular Formula: C69H90N7O22P
• Molecular Weight: 1400.48 g/mol
• Exact Mass: 1399.59
• IUPAC Name: [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-3-phenoxypropyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
• SMILES: COc1ccc(C(OC(C(=O)COc2ccccc2)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2OP(=O)(OCCOCCOCCOCCOCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C69H90N7O22P/c1-44(2)76(45(3)4)99(82,92-38-36-88-34-32-86-30-29-85-31-33-87-35-37-89-68-60(74-46(5)77)65(94-49(8)80)64(93-48(7)79)58(95-68)41-90-47(6)78)98-57-39-59(75-43-73-61-66(70)71-42-72-67(61)75)96-63(57)62(56(81)40-91-55-19-15-12-16-20-55)97-69(50-17-13-11-14-18-50,51-21-25-53(83-9)26-22-51)52-23-27-54(84-10)28-24-52/h11-28,42-45,57-60,62-65,68H,29-41H2,1-10H3,(H,74,77)(H2,70,71,72)/t57-,58+,59+,60+,62?,63-,64-,65+,68+,99?/m0/s1
• InChIKey: YBACFBPQHOIFAT-RYYDUEDESA-N
• XLogP: 7.11
• TPSA: 334.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 40
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1400.48
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

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'}, {'alert_name': 'triphenyl_methyl-silyl', '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-[2-[2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-3-phenoxypropyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]ethoxy]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-[2-[2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-3-phenoxypropyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate (CID 118953044) is [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-3-phenoxypropyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]ethoxy]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-[2-[2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-3-phenoxypropyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]ethoxy]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-[2-[2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-3-phenoxypropyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate is COc1ccc(C(OC(C(=O)COc2ccccc2)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2OP(=O)(OCCOCCOCCOCCOCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-3-phenoxypropyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?

The InChIKey is YBACFBPQHOIFAT-RYYDUEDESA-N. The full InChI is InChI=1S/C69H90N7O22P/c1-44(2)76(45(3)4)99(82,92-38-36-88-34-32-86-30-29-85-31-33-87-35-37-89-68-60(74-46(5)77)65(94-49(8)80)64(93-48(7)79)58(95-68)41-90-47(6)78)98-57-39-59(75-43-73-61-66(70)71-42-72-67(61)75)96-63(57)62(56(81)40-91-55-19-15-12-16-20-55)97-69(50-17-13-11-14-18-50,51-21-25-53(83-9)26-22-51)52-23-27-54(84-10)28-24-52/h11-28,42-45,57-60,62-65,68H,29-41H2,1-10H3,(H,74,77)(H2,70,71,72)/t57-,58+,59+,60+,62?,63-,64-,65+,68+,99?/m0/s1.

What are the key properties of [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-3-phenoxypropyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?

[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-3-phenoxypropyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 1400.48 g/mol, XLogP of 7.11, 40 rotatable bonds, 2 hydrogen bond donors, and 27 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-[2-[2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-3-phenoxypropyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 118953044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).