docosyl (2S)-2-[[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate

C89H102FN6O9P — CID 168741447

About docosyl (2S)-2-[[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate

docosyl (2S)-2-[[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate (PubChem CID 168741447) has the molecular formula C89H102FN6O9P and a molecular weight of 1449.80 g/mol. Its IUPAC name is docosyl (2S)-2-[[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: docosyl (2S)-2-[[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
• PubChem CID: 168741447
• Molecular Formula: C89H102FN6O9P
• Molecular Weight: 1449.80 g/mol
• Exact Mass: 1448.74
• IUPAC Name: docosyl (2S)-2-[[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
• SMILES: C#C[C@]1(COP(=O)(N[C@@H](Cc2ccccc2)C(=O)OCCCCCCCCCCCCCCCCCCCCCC)Oc2ccccc2)O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc(F)nc32)C[C@@H]1OC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1
• InChI: InChI=1S/C89H102FN6O9P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-43-64-101-85(97)79(65-69-44-31-25-32-45-69)95-106(98,105-78-54-41-30-42-55-78)102-67-87(6-2)80(103-89(73-50-37-28-38-51-73,74-52-39-29-40-53-74)75-58-62-77(100-4)63-59-75)66-81(104-87)96-68-91-82-83(92-86(90)93-84(82)96)94-88(70-46-33-26-34-47-70,71-48-35-27-36-49-71)72-56-60-76(99-3)61-57-72/h2,25-42,44-63,68,79-81H,5,7-24,43,64-67H2,1,3-4H3,(H,95,98)(H,92,93,94)/t79-,80-,81+,87+,106?/m0/s1
• InChIKey: INDKWWLUNIJRGR-PZFWXAMCSA-N
• XLogP: 20.82
• TPSA: 166.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 44
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1449.80
LogP ≤ 5	20.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of docosyl (2S)-2-[[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?

The IUPAC name of docosyl (2S)-2-[[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate (CID 168741447) is docosyl (2S)-2-[[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate.

What is the SMILES notation for docosyl (2S)-2-[[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?

The canonical SMILES for docosyl (2S)-2-[[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate is C#C[C@]1(COP(=O)(N[C@@H](Cc2ccccc2)C(=O)OCCCCCCCCCCCCCCCCCCCCCC)Oc2ccccc2)O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc(F)nc32)C[C@@H]1OC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1.

What is the InChIKey of docosyl (2S)-2-[[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?

The InChIKey is INDKWWLUNIJRGR-PZFWXAMCSA-N. The full InChI is InChI=1S/C89H102FN6O9P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-43-64-101-85(97)79(65-69-44-31-25-32-45-69)95-106(98,105-78-54-41-30-42-55-78)102-67-87(6-2)80(103-89(73-50-37-28-38-51-73,74-52-39-29-40-53-74)75-58-62-77(100-4)63-59-75)66-81(104-87)96-68-91-82-83(92-86(90)93-84(82)96)94-88(70-46-33-26-34-47-70,71-48-35-27-36-49-71)72-56-60-76(99-3)61-57-72/h2,25-42,44-63,68,79-81H,5,7-24,43,64-67H2,1,3-4H3,(H,95,98)(H,92,93,94)/t79-,80-,81+,87+,106?/m0/s1.

What are the key properties of docosyl (2S)-2-[[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?

docosyl (2S)-2-[[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate has a molecular weight of 1449.80 g/mol, XLogP of 20.82, 44 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for docosyl (2S)-2-[[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 168741447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).