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

C84H93N15O17P2S — CID 59439024

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

9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[6-[[4-(2-methylsulfanylethoxycarbonylamino)benzoyl]amino]purin-9-yl]oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-4-oxobutyl]-N-methylcarbamate (PubChem CID 59439024) has the molecular formula C84H93N15O17P2S and a molecular weight of 1678.77 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[6-[[4-(2-methylsulfanylethoxycarbonylamino)benzoyl]amino]purin-9-yl]oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-4-oxobutyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[6-[[4-(2-methylsulfanylethoxycarbonylamino)benzoyl]amino]purin-9-yl]oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-4-oxobutyl]-N-methylcarbamate
• PubChem CID: 59439024
• Molecular Formula: C84H93N15O17P2S
• Molecular Weight: 1678.77 g/mol
• Exact Mass: 1677.61
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[6-[[4-(2-methylsulfanylethoxycarbonylamino)benzoyl]amino]purin-9-yl]oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-4-oxobutyl]-N-methylcarbamate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)CCCN(C)C(=O)OCC5c6ccccc6-c6ccccc65)nc43)CC2OP(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccc(NC(=O)OCCSC)cc5)ncnc43)CC2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C84H93N15O17P2S/c1-53(2)99(54(3)4)117(110-41-17-38-85)115-67-45-72(97-51-89-74-76(87-50-88-77(74)97)93-79(101)55-26-32-59(33-27-55)91-82(103)107-43-44-119-8)114-70(67)49-112-118(111-42-18-39-86)116-68-46-73(113-69(68)48-109-84(56-19-10-9-11-20-56,57-28-34-60(105-6)35-29-57)58-30-36-61(106-7)37-31-58)98-52-90-75-78(98)94-81(95-80(75)102)92-71(100)25-16-40-96(5)83(104)108-47-66-64-23-14-12-21-62(64)63-22-13-15-24-65(63)66/h9-15,19-24,26-37,50-54,66-70,72-73H,16-18,25,40-49H2,1-8H3,(H,91,103)(H,87,88,93,101)(H2,92,94,95,100,102)/t67?,68?,69-,70-,72-,73-,117?,118?/m1/s1
• InChIKey: VXCHFNBAAXIRHO-QKDTYYAZSA-N
• XLogP: 14.54
• TPSA: 376.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 39
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1678.77
LogP ≤ 5	14.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

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-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[6-[[4-(2-methylsulfanylethoxycarbonylamino)benzoyl]amino]purin-9-yl]oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-4-oxobutyl]-N-methylcarbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[6-[[4-(2-methylsulfanylethoxycarbonylamino)benzoyl]amino]purin-9-yl]oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-4-oxobutyl]-N-methylcarbamate (CID 59439024) is 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[6-[[4-(2-methylsulfanylethoxycarbonylamino)benzoyl]amino]purin-9-yl]oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-4-oxobutyl]-N-methylcarbamate.

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

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[6-[[4-(2-methylsulfanylethoxycarbonylamino)benzoyl]amino]purin-9-yl]oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-4-oxobutyl]-N-methylcarbamate is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)CCCN(C)C(=O)OCC5c6ccccc6-c6ccccc65)nc43)CC2OP(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccc(NC(=O)OCCSC)cc5)ncnc43)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-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[6-[[4-(2-methylsulfanylethoxycarbonylamino)benzoyl]amino]purin-9-yl]oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-4-oxobutyl]-N-methylcarbamate?

The InChIKey is VXCHFNBAAXIRHO-QKDTYYAZSA-N. The full InChI is InChI=1S/C84H93N15O17P2S/c1-53(2)99(54(3)4)117(110-41-17-38-85)115-67-45-72(97-51-89-74-76(87-50-88-77(74)97)93-79(101)55-26-32-59(33-27-55)91-82(103)107-43-44-119-8)114-70(67)49-112-118(111-42-18-39-86)116-68-46-73(113-69(68)48-109-84(56-19-10-9-11-20-56,57-28-34-60(105-6)35-29-57)58-30-36-61(106-7)37-31-58)98-52-90-75-78(98)94-81(95-80(75)102)92-71(100)25-16-40-96(5)83(104)108-47-66-64-23-14-12-21-62(64)63-22-13-15-24-65(63)66/h9-15,19-24,26-37,50-54,66-70,72-73H,16-18,25,40-49H2,1-8H3,(H,91,103)(H,87,88,93,101)(H2,92,94,95,100,102)/t67?,68?,69-,70-,72-,73-,117?,118?/m1/s1.

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

9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[6-[[4-(2-methylsulfanylethoxycarbonylamino)benzoyl]amino]purin-9-yl]oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-4-oxobutyl]-N-methylcarbamate has a molecular weight of 1678.77 g/mol, XLogP of 14.54, 39 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[6-[[4-(2-methylsulfanylethoxycarbonylamino)benzoyl]amino]purin-9-yl]oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-4-oxobutyl]-N-methylcarbamate is sourced from PubChem (CID 59439024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).