[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-[[(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]oxypropoxy]oxan-2-yl]methyl acetate

C62H76N7O19P — CID 140707883

About [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-[[(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]oxypropoxy]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-[[(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]oxypropoxy]oxan-2-yl]methyl acetate (PubChem CID 140707883) has the molecular formula C62H76N7O19P and a molecular weight of 1254.29 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-[[(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]oxypropoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-[[(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]oxypropoxy]oxan-2-yl]methyl acetate
• PubChem CID: 140707883
• Molecular Formula: C62H76N7O19P
• Molecular Weight: 1254.29 g/mol
• Exact Mass: 1253.49
• IUPAC Name: [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-[[(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]oxypropoxy]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)(OCCCO[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/C62H76N7O19P/c1-37(2)69(38(3)4)89(76,83-31-17-30-79-60-54(64-39(5)70)57(85-42(8)73)56(84-41(7)72)51(87-60)33-80-40(6)71)88-49-32-53(68-36-63-55-58(68)66-61(67-59(55)75)65-52(74)35-81-48-20-15-12-16-21-48)86-50(49)34-82-62(43-18-13-11-14-19-43,44-22-26-46(77-9)27-23-44)45-24-28-47(78-10)29-25-45/h11-16,18-29,36-38,49-51,53-54,56-57,60H,17,30-35H2,1-10H3,(H,64,70)(H2,65,66,67,74,75)/t49-,50+,51+,53+,54+,56+,57+,60+,89?/m0/s1
• InChIKey: OLFFRZGXCNGQQO-WPPVBHBYSA-N
• XLogP: 7.14
• TPSA: 304.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 29
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1254.29
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

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,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-[[(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]oxypropoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-[[(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]oxypropoxy]oxan-2-yl]methyl acetate (CID 140707883) is [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-[[(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]oxypropoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-[[(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]oxypropoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-[[(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]oxypropoxy]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)(OCCCO[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,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-[[(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]oxypropoxy]oxan-2-yl]methyl acetate?

The InChIKey is OLFFRZGXCNGQQO-WPPVBHBYSA-N. The full InChI is InChI=1S/C62H76N7O19P/c1-37(2)69(38(3)4)89(76,83-31-17-30-79-60-54(64-39(5)70)57(85-42(8)73)56(84-41(7)72)51(87-60)33-80-40(6)71)88-49-32-53(68-36-63-55-58(68)66-61(67-59(55)75)65-52(74)35-81-48-20-15-12-16-21-48)86-50(49)34-82-62(43-18-13-11-14-19-43,44-22-26-46(77-9)27-23-44)45-24-28-47(78-10)29-25-45/h11-16,18-29,36-38,49-51,53-54,56-57,60H,17,30-35H2,1-10H3,(H,64,70)(H2,65,66,67,74,75)/t49-,50+,51+,53+,54+,56+,57+,60+,89?/m0/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-[[(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]oxypropoxy]oxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-[[(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]oxypropoxy]oxan-2-yl]methyl acetate has a molecular weight of 1254.29 g/mol, XLogP of 7.14, 29 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-[[(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]oxypropoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 140707883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).