9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)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]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate

C87H99N15O15P2 — CID 25212413

About 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)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]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate

9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)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]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate (PubChem CID 25212413) has the molecular formula C87H99N15O15P2 and a molecular weight of 1656.79 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)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]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)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]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate
• PubChem CID: 25212413
• Molecular Formula: C87H99N15O15P2
• Molecular Weight: 1656.79 g/mol
• Exact Mass: 1655.69
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)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]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccc(CNC(=O)CCC(C)C)cc5)ncnc43)C[C@@H]2OP(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)CCCN(C)C(=O)OCC5c6ccccc6-c6ccccc65)ncnc43)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C87H99N15O15P2/c1-56(2)27-40-75(103)90-48-59-28-30-60(31-29-59)85(105)98-82-80-84(94-53-92-82)101(55-96-80)78-47-72(73(114-78)50-110-87(61-20-11-10-12-21-61,62-32-36-64(107-8)37-33-62)63-34-38-65(108-9)39-35-63)117-119(112-45-19-42-89)113-51-74-71(116-118(111-44-18-41-88)102(57(3)4)58(5)6)46-77(115-74)100-54-95-79-81(91-52-93-83(79)100)97-76(104)26-17-43-99(7)86(106)109-49-70-68-24-15-13-22-66(68)67-23-14-16-25-69(67)70/h10-16,20-25,28-39,52-58,70-74,77-78H,17-19,26-27,40,43-51H2,1-9H3,(H,90,103)(H,91,93,97,104)(H,92,94,98,105)/t71-,72-,73+,74+,77+,78+,118?,119?/m0/s1
• InChIKey: YFCSQEIJVKANNZ-GDWLVEGSSA-N
• XLogP: 15.39
• TPSA: 347.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 40
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1656.79
LogP ≤ 5	15.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

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,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)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]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)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]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate (CID 25212413) is 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)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]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)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]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)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]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccc(CNC(=O)CCC(C)C)cc5)ncnc43)C[C@@H]2OP(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)CCCN(C)C(=O)OCC5c6ccccc6-c6ccccc65)ncnc43)C[C@@H]2OP(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,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)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]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate?

The InChIKey is YFCSQEIJVKANNZ-GDWLVEGSSA-N. The full InChI is InChI=1S/C87H99N15O15P2/c1-56(2)27-40-75(103)90-48-59-28-30-60(31-29-59)85(105)98-82-80-84(94-53-92-82)101(55-96-80)78-47-72(73(114-78)50-110-87(61-20-11-10-12-21-61,62-32-36-64(107-8)37-33-62)63-34-38-65(108-9)39-35-63)117-119(112-45-19-42-89)113-51-74-71(116-118(111-44-18-41-88)102(57(3)4)58(5)6)46-77(115-74)100-54-95-79-81(91-52-93-83(79)100)97-76(104)26-17-43-99(7)86(106)109-49-70-68-24-15-13-22-66(68)67-23-14-16-25-69(67)70/h10-16,20-25,28-39,52-58,70-74,77-78H,17-19,26-27,40,43-51H2,1-9H3,(H,90,103)(H,91,93,97,104)(H,92,94,98,105)/t71-,72-,73+,74+,77+,78+,118?,119?/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)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]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate?

9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)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]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate has a molecular weight of 1656.79 g/mol, XLogP of 15.39, 40 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-[(4-methylpentanoylamino)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]purin-6-yl]amino]-4-oxobutyl]-N-methylcarbamate is sourced from PubChem (CID 25212413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).