9H-fluoren-9-ylmethyl N-[[4-[[9-[5-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl]carbamate

C76H81N11O15P2 — CID 88946788

About 9H-fluoren-9-ylmethyl N-[[4-[[9-[5-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl]carbamate

9H-fluoren-9-ylmethyl N-[[4-[[9-[5-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl]carbamate (PubChem CID 88946788) has the molecular formula C76H81N11O15P2 and a molecular weight of 1450.49 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[4-[[9-[5-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[[4-[[9-[5-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl]carbamate
• PubChem CID: 88946788
• Molecular Formula: C76H81N11O15P2
• Molecular Weight: 1450.49 g/mol
• Exact Mass: 1449.54
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[[4-[[9-[5-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl]carbamate
• SMILES: COc1ccc(C(OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2OP(OCCC#N)OCC2OC(n3cnc4c(NC(=O)c5ccc(CNC(=O)OCC6c7ccccc7-c7ccccc76)cc5)ncnc43)CC2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C76H81N11O15P2/c1-48(2)87(49(3)4)103(96-37-15-35-77)101-63-39-68(86-47-82-69-70(80-46-81-71(69)86)83-73(89)52-25-23-51(24-26-52)41-79-75(91)94-43-62-60-21-13-11-19-58(60)59-20-12-14-22-61(59)62)100-66(63)45-98-104(97-38-16-36-78)102-64-40-67(85-42-50(5)72(88)84-74(85)90)99-65(64)44-95-76(53-17-9-8-10-18-53,54-27-31-56(92-6)32-28-54)55-29-33-57(93-7)34-30-55/h8-14,17-34,42,46-49,62-68H,15-16,37-41,43-45H2,1-7H3,(H,79,91)(H,84,88,90)(H,80,81,83,89)
• InChIKey: YCNWSZGEDROHML-UHFFFAOYSA-N
• XLogP: 12.80
• TPSA: 309.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 32
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1450.49
LogP ≤ 5	12.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

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-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[[4-[[9-[5-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl]carbamate (CID 88946788) is 9H-fluoren-9-ylmethyl N-[[4-[[9-[5-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[4-[[9-[5-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[4-[[9-[5-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl]carbamate is COc1ccc(C(OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2OP(OCCC#N)OCC2OC(n3cnc4c(NC(=O)c5ccc(CNC(=O)OCC6c7ccccc7-c7ccccc76)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-[5-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl]carbamate?

The InChIKey is YCNWSZGEDROHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H81N11O15P2/c1-48(2)87(49(3)4)103(96-37-15-35-77)101-63-39-68(86-47-82-69-70(80-46-81-71(69)86)83-73(89)52-25-23-51(24-26-52)41-79-75(91)94-43-62-60-21-13-11-19-58(60)59-20-12-14-22-61(59)62)100-66(63)45-98-104(97-38-16-36-78)102-64-40-67(85-42-50(5)72(88)84-74(85)90)99-65(64)44-95-76(53-17-9-8-10-18-53,54-27-31-56(92-6)32-28-54)55-29-33-57(93-7)34-30-55/h8-14,17-34,42,46-49,62-68H,15-16,37-41,43-45H2,1-7H3,(H,79,91)(H,84,88,90)(H,80,81,83,89).

What are the key properties of 9H-fluoren-9-ylmethyl N-[[4-[[9-[5-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl]carbamate?

9H-fluoren-9-ylmethyl N-[[4-[[9-[5-[[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl]carbamate has a molecular weight of 1450.49 g/mol, XLogP of 12.80, 32 rotatable bonds, 3 hydrogen bond donors, and 23 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-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 88946788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).