[3,4-diacetyloxy-6-[5-[2-[2-[4-[[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethyl]triazol-1-yl]ethoxy]ethylamino]-5-oxopentoxy]-5-methyloxan-2-yl]methyl acetate

C69H92N11O19P — CID 137257362

About [3,4-diacetyloxy-6-[5-[2-[2-[4-[[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethyl]triazol-1-yl]ethoxy]ethylamino]-5-oxopentoxy]-5-methyloxan-2-yl]methyl acetate

[3,4-diacetyloxy-6-[5-[2-[2-[4-[[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethyl]triazol-1-yl]ethoxy]ethylamino]-5-oxopentoxy]-5-methyloxan-2-yl]methyl acetate (PubChem CID 137257362) has the molecular formula C69H92N11O19P and a molecular weight of 1410.53 g/mol. Its IUPAC name is [3,4-diacetyloxy-6-[5-[2-[2-[4-[[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethyl]triazol-1-yl]ethoxy]ethylamino]-5-oxopentoxy]-5-methyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4-diacetyloxy-6-[5-[2-[2-[4-[[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethyl]triazol-1-yl]ethoxy]ethylamino]-5-oxopentoxy]-5-methyloxan-2-yl]methyl acetate
• PubChem CID: 137257362
• Molecular Formula: C69H92N11O19P
• Molecular Weight: 1410.53 g/mol
• Exact Mass: 1409.63
• IUPAC Name: [3,4-diacetyloxy-6-[5-[2-[2-[4-[[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethyl]triazol-1-yl]ethoxy]ethylamino]-5-oxopentoxy]-5-methyloxan-2-yl]methyl acetate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)C(OCc3cn(CCOCCNC(=O)CCCCOC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4C)nn3)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C69H92N11O19P/c1-42(2)64(85)74-68-73-63-58(65(86)75-68)72-41-79(63)66-62(92-38-52-37-78(77-76-52)32-36-89-35-31-71-57(84)21-16-17-33-90-67-45(7)59(95-47(9)82)60(96-48(10)83)55(98-67)39-91-46(8)81)61(99-100(94-34-18-30-70)80(43(3)4)44(5)6)56(97-66)40-93-69(49-19-14-13-15-20-49,50-22-26-53(87-11)27-23-50)51-24-28-54(88-12)29-25-51/h13-15,19-20,22-29,37,41-45,55-56,59-62,66-67H,16-18,21,31-36,38-40H2,1-12H3,(H,71,84)(H2,73,74,75,85,86)/t45?,55?,56-,59?,60?,61-,62?,66-,67?,100?/m1/s1
• InChIKey: WLNQNQOCPJNKBQ-XKFQURSASA-N
• XLogP: 7.58
• TPSA: 350.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 38
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1410.53
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	3
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 [3,4-diacetyloxy-6-[5-[2-[2-[4-[[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethyl]triazol-1-yl]ethoxy]ethylamino]-5-oxopentoxy]-5-methyloxan-2-yl]methyl acetate?

The IUPAC name of [3,4-diacetyloxy-6-[5-[2-[2-[4-[[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethyl]triazol-1-yl]ethoxy]ethylamino]-5-oxopentoxy]-5-methyloxan-2-yl]methyl acetate (CID 137257362) is [3,4-diacetyloxy-6-[5-[2-[2-[4-[[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethyl]triazol-1-yl]ethoxy]ethylamino]-5-oxopentoxy]-5-methyloxan-2-yl]methyl acetate.

What is the SMILES notation for [3,4-diacetyloxy-6-[5-[2-[2-[4-[[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethyl]triazol-1-yl]ethoxy]ethylamino]-5-oxopentoxy]-5-methyloxan-2-yl]methyl acetate?

The canonical SMILES for [3,4-diacetyloxy-6-[5-[2-[2-[4-[[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethyl]triazol-1-yl]ethoxy]ethylamino]-5-oxopentoxy]-5-methyloxan-2-yl]methyl acetate is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)C(OCc3cn(CCOCCNC(=O)CCCCOC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4C)nn3)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [3,4-diacetyloxy-6-[5-[2-[2-[4-[[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethyl]triazol-1-yl]ethoxy]ethylamino]-5-oxopentoxy]-5-methyloxan-2-yl]methyl acetate?

The InChIKey is WLNQNQOCPJNKBQ-XKFQURSASA-N. The full InChI is InChI=1S/C69H92N11O19P/c1-42(2)64(85)74-68-73-63-58(65(86)75-68)72-41-79(63)66-62(92-38-52-37-78(77-76-52)32-36-89-35-31-71-57(84)21-16-17-33-90-67-45(7)59(95-47(9)82)60(96-48(10)83)55(98-67)39-91-46(8)81)61(99-100(94-34-18-30-70)80(43(3)4)44(5)6)56(97-66)40-93-69(49-19-14-13-15-20-49,50-22-26-53(87-11)27-23-50)51-24-28-54(88-12)29-25-51/h13-15,19-20,22-29,37,41-45,55-56,59-62,66-67H,16-18,21,31-36,38-40H2,1-12H3,(H,71,84)(H2,73,74,75,85,86)/t45?,55?,56-,59?,60?,61-,62?,66-,67?,100?/m1/s1.

What are the key properties of [3,4-diacetyloxy-6-[5-[2-[2-[4-[[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethyl]triazol-1-yl]ethoxy]ethylamino]-5-oxopentoxy]-5-methyloxan-2-yl]methyl acetate?

[3,4-diacetyloxy-6-[5-[2-[2-[4-[[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethyl]triazol-1-yl]ethoxy]ethylamino]-5-oxopentoxy]-5-methyloxan-2-yl]methyl acetate has a molecular weight of 1410.53 g/mol, XLogP of 7.58, 38 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-diacetyloxy-6-[5-[2-[2-[4-[[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxymethyl]triazol-1-yl]ethoxy]ethylamino]-5-oxopentoxy]-5-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 137257362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).