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

C80H87N11O16P2 — CID 25212220

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

9H-fluoren-9-ylmethyl 5-[[4-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methylamino]-5-oxopentanoate (PubChem CID 25212220) has the molecular formula C80H87N11O16P2 and a molecular weight of 1520.58 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 5-[[4-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 5-[[4-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methylamino]-5-oxopentanoate
• PubChem CID: 25212220
• Molecular Formula: C80H87N11O16P2
• Molecular Weight: 1520.58 g/mol
• Exact Mass: 1519.58
• IUPAC Name: 9H-fluoren-9-ylmethyl 5-[[4-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methylamino]-5-oxopentanoate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccc(CNC(=O)CCCC(=O)OCC6c7ccccc7-c7ccccc76)cc5)ncnc43)C[C@@H]2OP(OCCC#N)OCC2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C80H87N11O16P2/c1-51(2)91(52(3)4)108(101-40-16-38-81)106-66-42-71(89-45-53(5)77(94)88-79(89)96)105-69(66)48-103-109(102-41-17-39-82)107-67-43-72(104-68(67)47-100-80(56-18-9-8-10-19-56,57-30-34-59(97-6)35-31-57)58-32-36-60(98-7)37-33-58)90-50-86-74-75(84-49-85-76(74)90)87-78(95)55-28-26-54(27-29-55)44-83-70(92)24-15-25-73(93)99-46-65-63-22-13-11-20-61(63)62-21-12-14-23-64(62)65/h8-14,18-23,26-37,45,49-52,65-69,71-72H,15-17,24-25,40-44,46-48H2,1-7H3,(H,83,92)(H,88,94,96)(H,84,85,87,95)/t66-,67-,68+,69?,71+,72+,108?,109?/m0/s1
• InChIKey: DTHYMQUPXCNODT-DFSXFMMUSA-N
• XLogP: 12.90
• TPSA: 326.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 36
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1520.58
LogP ≤ 5	12.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

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 5-[[4-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methylamino]-5-oxopentanoate?

The IUPAC name of 9H-fluoren-9-ylmethyl 5-[[4-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methylamino]-5-oxopentanoate (CID 25212220) is 9H-fluoren-9-ylmethyl 5-[[4-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methylamino]-5-oxopentanoate.

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

The canonical SMILES for 9H-fluoren-9-ylmethyl 5-[[4-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methylamino]-5-oxopentanoate is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccc(CNC(=O)CCCC(=O)OCC6c7ccccc7-c7ccccc76)cc5)ncnc43)C[C@@H]2OP(OCCC#N)OCC2O[C@@H](n3cc(C)c(=O)[nH]c3=O)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 5-[[4-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methylamino]-5-oxopentanoate?

The InChIKey is DTHYMQUPXCNODT-DFSXFMMUSA-N. The full InChI is InChI=1S/C80H87N11O16P2/c1-51(2)91(52(3)4)108(101-40-16-38-81)106-66-42-71(89-45-53(5)77(94)88-79(89)96)105-69(66)48-103-109(102-41-17-39-82)107-67-43-72(104-68(67)47-100-80(56-18-9-8-10-19-56,57-30-34-59(97-6)35-31-57)58-32-36-60(98-7)37-33-58)90-50-86-74-75(84-49-85-76(74)90)87-78(95)55-28-26-54(27-29-55)44-83-70(92)24-15-25-73(93)99-46-65-63-22-13-11-20-61(63)62-21-12-14-23-64(62)65/h8-14,18-23,26-37,45,49-52,65-69,71-72H,15-17,24-25,40-44,46-48H2,1-7H3,(H,83,92)(H,88,94,96)(H,84,85,87,95)/t66-,67-,68+,69?,71+,72+,108?,109?/m0/s1.

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

9H-fluoren-9-ylmethyl 5-[[4-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methylamino]-5-oxopentanoate has a molecular weight of 1520.58 g/mol, XLogP of 12.90, 36 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 5-[[4-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[[(3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamoyl]phenyl]methylamino]-5-oxopentanoate is sourced from PubChem (CID 25212220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).