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

C63H78N7O20P — CID 140707862

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

[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]oxan-2-yl]methyl acetate (PubChem CID 140707862) has the molecular formula C63H78N7O20P and a molecular weight of 1284.32 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]oxan-2-yl]methyl acetate
• PubChem CID: 140707862
• Molecular Formula: C63H78N7O20P
• Molecular Weight: 1284.32 g/mol
• Exact Mass: 1283.50
• IUPAC Name: [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]oxan-2-yl]methyl acetate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)COc5ccccc5)nc43)C[C@@H]2OP(=O)(OCCOCCO[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/C63H78N7O20P/c1-38(2)70(39(3)4)91(77,85-32-30-80-29-31-81-61-55(65-40(5)71)58(87-43(8)74)57(86-42(7)73)52(89-61)34-82-41(6)72)90-50-33-54(69-37-64-56-59(69)67-62(68-60(56)76)66-53(75)36-83-49-19-15-12-16-20-49)88-51(50)35-84-63(44-17-13-11-14-18-44,45-21-25-47(78-9)26-22-45)46-23-27-48(79-10)28-24-46/h11-28,37-39,50-52,54-55,57-58,61H,29-36H2,1-10H3,(H,65,71)(H2,66,67,68,75,76)/t50-,51+,52+,54+,55+,57-,58+,61+,91?/m0/s1
• InChIKey: JVSUPYFRUWIVJQ-BIWCHXQBSA-N
• XLogP: 6.77
• TPSA: 313.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 31
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1284.32
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

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-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]oxan-2-yl]methyl acetate (CID 140707862) is [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]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-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]oxan-2-yl]methyl acetate is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)COc5ccccc5)nc43)C[C@@H]2OP(=O)(OCCOCCO[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-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]oxan-2-yl]methyl acetate?

The InChIKey is JVSUPYFRUWIVJQ-BIWCHXQBSA-N. The full InChI is InChI=1S/C63H78N7O20P/c1-38(2)70(39(3)4)91(77,85-32-30-80-29-31-81-61-55(65-40(5)71)58(87-43(8)74)57(86-42(7)73)52(89-61)34-82-41(6)72)90-50-33-54(69-37-64-56-59(69)67-62(68-60(56)76)66-53(75)36-83-49-19-15-12-16-20-49)88-51(50)35-84-63(44-17-13-11-14-18-44,45-21-25-47(78-9)26-22-45)46-23-27-48(79-10)28-24-46/h11-28,37-39,50-52,54-55,57-58,61H,29-36H2,1-10H3,(H,65,71)(H2,66,67,68,75,76)/t50-,51+,52+,54+,55+,57-,58+,61+,91?/m0/s1.

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

[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 1284.32 g/mol, XLogP of 6.77, 31 rotatable bonds, 3 hydrogen bond donors, and 23 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-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-oxo-2-[(2-phenoxyacetyl)amino]-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphoryl]oxyethoxy]ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 140707862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).