9H-fluoren-9-ylmethyl N-[4-[[1-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[3-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]propanoylamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]-N-methylcarbamate

C89H87N12O18P — CID 59439036

About 9H-fluoren-9-ylmethyl N-[4-[[1-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[3-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]propanoylamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-hydroxyoxolan-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-[2-[3-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]propanoylamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]-N-methylcarbamate (PubChem CID 59439036) has the molecular formula C89H87N12O18P and a molecular weight of 1643.71 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-[2-[3-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]propanoylamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-hydroxyoxolan-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-[2-[3-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]propanoylamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]-N-methylcarbamate
• PubChem CID: 59439036
• Molecular Formula: C89H87N12O18P
• Molecular Weight: 1643.71 g/mol
• Exact Mass: 1642.60
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[4-[[1-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[3-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]propanoylamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]-N-methylcarbamate
• SMILES: [C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2ccc(NC(=O)CCCN(C)C(=O)OCC3c4ccccc4-c4ccccc43)nc2=O)CC1O)OC1C[C@H](n2cnc3c(=O)[nH]c(NC(=O)CCNC(=O)c4ccc(CNC(=O)OCC5c6ccccc6-c6ccccc65)cc4)nc32)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
• InChI: InChI=1S/C89H87N12O18P/c1-90-43-46-115-120(116-53-74-72(102)47-79(117-74)100-45-41-76(95-86(100)107)94-77(103)27-16-44-99(2)88(109)113-51-71-68-25-14-10-21-64(68)65-22-11-15-26-69(65)71)119-73-48-80(118-75(73)52-114-89(57-17-6-5-7-18-57,58-32-36-60(110-3)37-33-58)59-34-38-61(111-4)39-35-59)101-54-93-81-82(101)97-85(98-84(81)106)96-78(104)40-42-91-83(105)56-30-28-55(29-31-56)49-92-87(108)112-50-70-66-23-12-8-19-62(66)63-20-9-13-24-67(63)70/h5-15,17-26,28-39,41,45,54,70-75,79-80,102H,16,27,40,42-44,46-53H2,2-4H3,(H,91,105)(H,92,108)(H,94,95,103,107)(H2,96,97,98,104,106)/t72?,73?,74-,75-,79-,80-,120?/m1/s1
• InChIKey: SMPBPLIWDRBWML-JWTYQTKGSA-N
• XLogP: 12.30
• TPSA: 352.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 34
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1643.71
LogP ≤ 5	12.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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-[2-[3-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]propanoylamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-hydroxyoxolan-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-[2-[3-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]propanoylamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]-N-methylcarbamate (CID 59439036) is 9H-fluoren-9-ylmethyl N-[4-[[1-[(2R,5R)-5-[[[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[3-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]propanoylamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-hydroxyoxolan-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-[2-[3-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]propanoylamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-hydroxyoxolan-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-[2-[3-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]propanoylamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]-N-methylcarbamate is [C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2ccc(NC(=O)CCCN(C)C(=O)OCC3c4ccccc4-c4ccccc43)nc2=O)CC1O)OC1C[C@H](n2cnc3c(=O)[nH]c(NC(=O)CCNC(=O)c4ccc(CNC(=O)OCC5c6ccccc6-c6ccccc65)cc4)nc32)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)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-[2-[3-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]propanoylamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]-N-methylcarbamate?

The InChIKey is SMPBPLIWDRBWML-JWTYQTKGSA-N. The full InChI is InChI=1S/C89H87N12O18P/c1-90-43-46-115-120(116-53-74-72(102)47-79(117-74)100-45-41-76(95-86(100)107)94-77(103)27-16-44-99(2)88(109)113-51-71-68-25-14-10-21-64(68)65-22-11-15-26-69(65)71)119-73-48-80(118-75(73)52-114-89(57-17-6-5-7-18-57,58-32-36-60(110-3)37-33-58)59-34-38-61(111-4)39-35-59)101-54-93-81-82(101)97-85(98-84(81)106)96-78(104)40-42-91-83(105)56-30-28-55(29-31-56)49-92-87(108)112-50-70-66-23-12-8-19-62(66)63-20-9-13-24-67(63)70/h5-15,17-26,28-39,41,45,54,70-75,79-80,102H,16,27,40,42-44,46-53H2,2-4H3,(H,91,105)(H,92,108)(H,94,95,103,107)(H2,96,97,98,104,106)/t72?,73?,74-,75-,79-,80-,120?/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-[2-[3-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]propanoylamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-hydroxyoxolan-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-[2-[3-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]propanoylamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]-N-methylcarbamate has a molecular weight of 1643.71 g/mol, XLogP of 12.30, 34 rotatable bonds, 6 hydrogen bond donors, and 23 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-[2-[3-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]propanoylamino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]-N-methylcarbamate is sourced from PubChem (CID 59439036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).