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

C66H70N9O11P — CID 136609066

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

9H-fluoren-9-ylmethyl N-[[4-[[3-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyl]phenyl]methyl]carbamate (PubChem CID 136609066) has the molecular formula C66H70N9O11P and a molecular weight of 1196.31 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[4-[[3-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[[4-[[3-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyl]phenyl]methyl]carbamate
• PubChem CID: 136609066
• Molecular Formula: C66H70N9O11P
• Molecular Weight: 1196.31 g/mol
• Exact Mass: 1195.49
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[[4-[[3-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyl]phenyl]methyl]carbamate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)CCNC(=O)c5ccc(CNC(=O)OCC6c7ccccc7-c7ccccc76)cc5)nc43)CC2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C66H70N9O11P/c1-42(2)75(43(3)4)87(84-36-14-34-67)86-56-37-59(85-57(56)40-83-66(46-15-8-7-9-16-46,47-25-29-49(80-5)30-26-47)48-27-31-50(81-6)32-28-48)74-41-70-60-61(74)72-64(73-63(60)78)71-58(76)33-35-68-62(77)45-23-21-44(22-24-45)38-69-65(79)82-39-55-53-19-12-10-17-51(53)52-18-11-13-20-54(52)55/h7-13,15-32,41-43,55-57,59H,14,33,35-40H2,1-6H3,(H,68,77)(H,69,79)(H2,71,72,73,76,78)/t56?,57-,59-,87?/m1/s1
• InChIKey: KHYAHADVZKWZQQ-GLRZPBRZSA-N
• XLogP: 10.89
• TPSA: 242.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1196.31
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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-[[3-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyl]phenyl]methyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[[4-[[3-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyl]phenyl]methyl]carbamate (CID 136609066) is 9H-fluoren-9-ylmethyl N-[[4-[[3-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyl]phenyl]methyl]carbamate.

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

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[4-[[3-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyl]phenyl]methyl]carbamate is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)CCNC(=O)c5ccc(CNC(=O)OCC6c7ccccc7-c7ccccc76)cc5)nc43)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-[[3-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyl]phenyl]methyl]carbamate?

The InChIKey is KHYAHADVZKWZQQ-GLRZPBRZSA-N. The full InChI is InChI=1S/C66H70N9O11P/c1-42(2)75(43(3)4)87(84-36-14-34-67)86-56-37-59(85-57(56)40-83-66(46-15-8-7-9-16-46,47-25-29-49(80-5)30-26-47)48-27-31-50(81-6)32-28-48)74-41-70-60-61(74)72-64(73-63(60)78)71-58(76)33-35-68-62(77)45-23-21-44(22-24-45)38-69-65(79)82-39-55-53-19-12-10-17-51(53)52-18-11-13-20-54(52)55/h7-13,15-32,41-43,55-57,59H,14,33,35-40H2,1-6H3,(H,68,77)(H,69,79)(H2,71,72,73,76,78)/t56?,57-,59-,87?/m1/s1.

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

9H-fluoren-9-ylmethyl N-[[4-[[3-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyl]phenyl]methyl]carbamate has a molecular weight of 1196.31 g/mol, XLogP of 10.89, 26 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[[4-[[3-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 136609066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).