[2-acetyloxy-4-[[(2R,3S,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]oxymethoxy]butyl] acetate

C53H68N7O14P — CID 168793494

About [2-acetyloxy-4-[[(2R,3S,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]oxymethoxy]butyl] acetate

[2-acetyloxy-4-[[(2R,3S,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]oxymethoxy]butyl] acetate (PubChem CID 168793494) has the molecular formula C53H68N7O14P and a molecular weight of 1058.14 g/mol. Its IUPAC name is [2-acetyloxy-4-[[(2R,3S,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]oxymethoxy]butyl] acetate.

Molecular Properties

• Compound Name: [2-acetyloxy-4-[[(2R,3S,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]oxymethoxy]butyl] acetate
• PubChem CID: 168793494
• Molecular Formula: C53H68N7O14P
• Molecular Weight: 1058.14 g/mol
• Exact Mass: 1057.46
• IUPAC Name: [2-acetyloxy-4-[[(2R,3S,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]oxymethoxy]butyl] acetate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@@H](OCOCCC(COC(C)=O)OC(C)=O)C2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C53H68N7O14P/c1-33(2)49(63)57-52-56-48-45(50(64)58-52)55-31-59(48)51-47(69-32-67-28-25-43(72-37(8)62)29-68-36(7)61)46(74-75(71-27-14-26-54)60(34(3)4)35(5)6)44(73-51)30-70-53(38-15-12-11-13-16-38,39-17-21-41(65-9)22-18-39)40-19-23-42(66-10)24-20-40/h11-13,15-24,31,33-35,43-44,46-47,51H,14,25,27-30,32H2,1-10H3,(H2,56,57,58,63,64)/t43?,44-,46?,47+,51-,75?/m1/s1
• InChIKey: HIVXKNZJJKCXTP-PESLDEKVSA-N
• XLogP: 7.54
• TPSA: 246.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.14
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 [2-acetyloxy-4-[[(2R,3S,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]oxymethoxy]butyl] acetate?

The IUPAC name of [2-acetyloxy-4-[[(2R,3S,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]oxymethoxy]butyl] acetate (CID 168793494) is [2-acetyloxy-4-[[(2R,3S,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]oxymethoxy]butyl] acetate.

What is the SMILES notation for [2-acetyloxy-4-[[(2R,3S,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]oxymethoxy]butyl] acetate?

The canonical SMILES for [2-acetyloxy-4-[[(2R,3S,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]oxymethoxy]butyl] acetate is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@@H](OCOCCC(COC(C)=O)OC(C)=O)C2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [2-acetyloxy-4-[[(2R,3S,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]oxymethoxy]butyl] acetate?

The InChIKey is HIVXKNZJJKCXTP-PESLDEKVSA-N. The full InChI is InChI=1S/C53H68N7O14P/c1-33(2)49(63)57-52-56-48-45(50(64)58-52)55-31-59(48)51-47(69-32-67-28-25-43(72-37(8)62)29-68-36(7)61)46(74-75(71-27-14-26-54)60(34(3)4)35(5)6)44(73-51)30-70-53(38-15-12-11-13-16-38,39-17-21-41(65-9)22-18-39)40-19-23-42(66-10)24-20-40/h11-13,15-24,31,33-35,43-44,46-47,51H,14,25,27-30,32H2,1-10H3,(H2,56,57,58,63,64)/t43?,44-,46?,47+,51-,75?/m1/s1.

What are the key properties of [2-acetyloxy-4-[[(2R,3S,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]oxymethoxy]butyl] acetate?

[2-acetyloxy-4-[[(2R,3S,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]oxymethoxy]butyl] acetate has a molecular weight of 1058.14 g/mol, XLogP of 7.54, 28 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [2-acetyloxy-4-[[(2R,3S,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]oxymethoxy]butyl] acetate is sourced from PubChem (CID 168793494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).