9H-fluoren-9-ylmethyl N-[4-[[9-[5-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-(6-methyl-3-oxoheptyl)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

C88H100N14O15P2 — CID 58271972

About 9H-fluoren-9-ylmethyl N-[4-[[9-[5-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-(6-methyl-3-oxoheptyl)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-[5-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-(6-methyl-3-oxoheptyl)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 58271972) has the molecular formula C88H100N14O15P2 and a molecular weight of 1655.80 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[[9-[5-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-(6-methyl-3-oxoheptyl)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-[5-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-(6-methyl-3-oxoheptyl)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: 58271972
• Molecular Formula: C88H100N14O15P2
• Molecular Weight: 1655.80 g/mol
• Exact Mass: 1654.70
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[4-[[9-[5-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-(6-methyl-3-oxoheptyl)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(OCC2OC(n3cnc4c(NC(=O)c5ccc(CCC(=O)CCC(C)C)cc5)ncnc43)CC2OP(OCCC#N)OCC2OC(n3cnc4c(NC(=O)CCCN(C)C(=O)OCC5c6ccccc6-c6ccccc65)ncnc43)CC2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C88H100N14O15P2/c1-57(2)27-37-65(103)38-30-60-28-31-61(32-29-60)86(105)98-83-81-85(94-54-92-83)101(56-96-81)79-49-74(75(114-79)51-110-88(62-20-11-10-12-21-62,63-33-39-66(107-8)40-34-63)64-35-41-67(108-9)42-36-64)117-119(112-47-19-44-90)113-52-76-73(116-118(111-46-18-43-89)102(58(3)4)59(5)6)48-78(115-76)100-55-95-80-82(91-53-93-84(80)100)97-77(104)26-17-45-99(7)87(106)109-50-72-70-24-15-13-22-68(70)69-23-14-16-25-71(69)72/h10-16,20-25,28-29,31-36,39-42,53-59,72-76,78-79H,17-19,26-27,30,37-38,45-52H2,1-9H3,(H,91,93,97,104)(H,92,94,98,105)
• InChIKey: SPKVOUKXZFBVMU-UHFFFAOYSA-N
• XLogP: 16.28
• TPSA: 335.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 41
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1655.80
LogP ≤ 5	16.28
H-Bond Donors ≤ 5	2
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-[5-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-(6-methyl-3-oxoheptyl)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-[5-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-(6-methyl-3-oxoheptyl)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 58271972) is 9H-fluoren-9-ylmethyl N-[4-[[9-[5-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-(6-methyl-3-oxoheptyl)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-[5-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-(6-methyl-3-oxoheptyl)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-[5-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-(6-methyl-3-oxoheptyl)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(OCC2OC(n3cnc4c(NC(=O)c5ccc(CCC(=O)CCC(C)C)cc5)ncnc43)CC2OP(OCCC#N)OCC2OC(n3cnc4c(NC(=O)CCCN(C)C(=O)OCC5c6ccccc6-c6ccccc65)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-[5-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-(6-methyl-3-oxoheptyl)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 SPKVOUKXZFBVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H100N14O15P2/c1-57(2)27-37-65(103)38-30-60-28-31-61(32-29-60)86(105)98-83-81-85(94-54-92-83)101(56-96-81)79-49-74(75(114-79)51-110-88(62-20-11-10-12-21-62,63-33-39-66(107-8)40-34-63)64-35-41-67(108-9)42-36-64)117-119(112-47-19-44-90)113-52-76-73(116-118(111-46-18-43-89)102(58(3)4)59(5)6)48-78(115-76)100-55-95-80-82(91-53-93-84(80)100)97-77(104)26-17-45-99(7)87(106)109-50-72-70-24-15-13-22-68(70)69-23-14-16-25-71(69)72/h10-16,20-25,28-29,31-36,39-42,53-59,72-76,78-79H,17-19,26-27,30,37-38,45-52H2,1-9H3,(H,91,93,97,104)(H,92,94,98,105).

What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[[9-[5-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-(6-methyl-3-oxoheptyl)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-[5-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-(6-methyl-3-oxoheptyl)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 1655.80 g/mol, XLogP of 16.28, 41 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[4-[[9-[5-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[[4-(6-methyl-3-oxoheptyl)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 58271972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).