9H-fluoren-9-ylmethyl N-[4-[[1-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[[(2-phenylacetyl)amino]methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]-N-methylcarbamate

C88H95N13O16P2 — CID 59439004

About 9H-fluoren-9-ylmethyl N-[4-[[1-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[[(2-phenylacetyl)amino]methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]-N-methylcarbamate

9H-fluoren-9-ylmethyl N-[4-[[1-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[[(2-phenylacetyl)amino]methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]-N-methylcarbamate (PubChem CID 59439004) has the molecular formula C88H95N13O16P2 and a molecular weight of 1652.75 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[[1-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[[(2-phenylacetyl)amino]methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[4-[[1-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[[(2-phenylacetyl)amino]methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]-N-methylcarbamate
• PubChem CID: 59439004
• Molecular Formula: C88H95N13O16P2
• Molecular Weight: 1652.75 g/mol
• Exact Mass: 1651.65
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[4-[[1-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[[(2-phenylacetyl)amino]methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]-N-methylcarbamate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccc(CNC(=O)Cc6ccccc6)cc5)ncnc43)CC2OP(OCCC#N)OC[C@H]2O[C@@H](n3ccc(NC(=O)CCCN(C)C(=O)OCC4c5ccccc5-c5ccccc54)nc3=O)CC2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C88H95N13O16P2/c1-58(2)101(59(3)4)118(111-47-19-43-89)116-73-50-80(99-46-42-77(96-86(99)105)95-78(102)29-18-45-98(5)87(106)109-53-72-70-27-16-14-25-68(70)69-26-15-17-28-71(69)72)115-76(73)55-113-119(112-48-20-44-90)117-74-51-81(114-75(74)54-110-88(63-23-12-9-13-24-63,64-34-38-66(107-6)39-35-64)65-36-40-67(108-7)41-37-65)100-57-94-82-83(92-56-93-84(82)100)97-85(104)62-32-30-61(31-33-62)52-91-79(103)49-60-21-10-8-11-22-60/h8-17,21-28,30-42,46,56-59,72-76,80-81H,18-20,29,45,47-55H2,1-7H3,(H,91,103)(H,92,93,97,104)(H,95,96,102,105)/t73?,74?,75-,76-,80-,81-,118?,119?/m1/s1
• InChIKey: DZTYDCFFIITDKL-SHRYAXHTSA-N
• XLogP: 14.62
• TPSA: 338.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 39
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1652.75
LogP ≤ 5	14.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

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'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[[1-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[[(2-phenylacetyl)amino]methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]-N-methylcarbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[[1-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[[(2-phenylacetyl)amino]methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]-N-methylcarbamate (CID 59439004) is 9H-fluoren-9-ylmethyl N-[4-[[1-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[[(2-phenylacetyl)amino]methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]-N-methylcarbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[[1-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[[(2-phenylacetyl)amino]methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]-N-methylcarbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[[1-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[[(2-phenylacetyl)amino]methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]-N-methylcarbamate is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccc(CNC(=O)Cc6ccccc6)cc5)ncnc43)CC2OP(OCCC#N)OC[C@H]2O[C@@H](n3ccc(NC(=O)CCCN(C)C(=O)OCC4c5ccccc5-c5ccccc54)nc3=O)CC2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[[1-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[[(2-phenylacetyl)amino]methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]-N-methylcarbamate?

The InChIKey is DZTYDCFFIITDKL-SHRYAXHTSA-N. The full InChI is InChI=1S/C88H95N13O16P2/c1-58(2)101(59(3)4)118(111-47-19-43-89)116-73-50-80(99-46-42-77(96-86(99)105)95-78(102)29-18-45-98(5)87(106)109-53-72-70-27-16-14-25-68(70)69-26-15-17-28-71(69)72)115-76(73)55-113-119(112-48-20-44-90)117-74-51-81(114-75(74)54-110-88(63-23-12-9-13-24-63,64-34-38-66(107-6)39-35-64)65-36-40-67(108-7)41-37-65)100-57-94-82-83(92-56-93-84(82)100)97-85(104)62-32-30-61(31-33-62)52-91-79(103)49-60-21-10-8-11-22-60/h8-17,21-28,30-42,46,56-59,72-76,80-81H,18-20,29,45,47-55H2,1-7H3,(H,91,103)(H,92,93,97,104)(H,95,96,102,105)/t73?,74?,75-,76-,80-,81-,118?,119?/m1/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[[1-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[[(2-phenylacetyl)amino]methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]-N-methylcarbamate?

9H-fluoren-9-ylmethyl N-[4-[[1-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[[(2-phenylacetyl)amino]methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]-N-methylcarbamate has a molecular weight of 1652.75 g/mol, XLogP of 14.62, 39 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[4-[[1-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[[(2-phenylacetyl)amino]methyl]benzoyl]amino]purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]-N-methylcarbamate is sourced from PubChem (CID 59439004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).