9H-fluoren-9-ylmethyl 3-[4-[[3-[[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-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyl]phenyl]propanoate

C99H105N13O19P2 — CID 25211826

About 9H-fluoren-9-ylmethyl 3-[4-[[3-[[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-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyl]phenyl]propanoate

9H-fluoren-9-ylmethyl 3-[4-[[3-[[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-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyl]phenyl]propanoate (PubChem CID 25211826) has the molecular formula C99H105N13O19P2 and a molecular weight of 1842.95 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[4-[[3-[[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-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyl]phenyl]propanoate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-[4-[[3-[[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-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyl]phenyl]propanoate
• PubChem CID: 25211826
• Molecular Formula: C99H105N13O19P2
• Molecular Weight: 1842.95 g/mol
• Exact Mass: 1841.71
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-[4-[[3-[[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-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyl]phenyl]propanoate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)CCNC(=O)c5ccc(CCC(=O)OCC6c7ccccc7-c7ccccc76)cc5)nc43)C[C@@H]2OP(OCCC#N)OCC2O[C@@H](n3cc(NC(=O)CCCN(C)C(=O)OCC4c5ccccc5-c5ccccc54)cnc3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C99H105N13O19P2/c1-63(2)112(64(3)4)132(125-52-20-48-100)130-83-54-89(110-57-70(56-103-97(110)118)105-87(113)32-19-51-109(5)98(119)123-59-82-79-30-17-13-26-75(79)76-27-14-18-31-80(76)82)129-86(83)61-127-133(126-53-21-49-101)131-84-55-90(128-85(84)60-124-99(67-22-9-8-10-23-67,68-38-42-71(120-6)43-39-68)69-40-44-72(121-7)45-41-69)111-62-104-92-93(111)107-96(108-95(92)117)106-88(114)47-50-102-94(116)66-36-33-65(34-37-66)35-46-91(115)122-58-81-77-28-15-11-24-73(77)74-25-12-16-29-78(74)81/h8-18,22-31,33-34,36-45,56-57,62-64,81-86,89-90H,19-21,32,35,46-47,50-55,58-61H2,1-7H3,(H,102,116)(H,105,113)(H2,106,107,108,114,117)/t83-,84-,85+,86?,89+,90+,132?,133?/m0/s1
• InChIKey: RATXJXFYIGFSGR-PTPDVMPFSA-N
• XLogP: 15.84
• TPSA: 384.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 43
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1842.95
LogP ≤ 5	15.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

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 3-[4-[[3-[[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-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyl]phenyl]propanoate?

The IUPAC name of 9H-fluoren-9-ylmethyl 3-[4-[[3-[[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-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyl]phenyl]propanoate (CID 25211826) is 9H-fluoren-9-ylmethyl 3-[4-[[3-[[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-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyl]phenyl]propanoate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[4-[[3-[[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-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyl]phenyl]propanoate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[4-[[3-[[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-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyl]phenyl]propanoate is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)CCNC(=O)c5ccc(CCC(=O)OCC6c7ccccc7-c7ccccc76)cc5)nc43)C[C@@H]2OP(OCCC#N)OCC2O[C@@H](n3cc(NC(=O)CCCN(C)C(=O)OCC4c5ccccc5-c5ccccc54)cnc3=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 3-[4-[[3-[[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-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyl]phenyl]propanoate?

The InChIKey is RATXJXFYIGFSGR-PTPDVMPFSA-N. The full InChI is InChI=1S/C99H105N13O19P2/c1-63(2)112(64(3)4)132(125-52-20-48-100)130-83-54-89(110-57-70(56-103-97(110)118)105-87(113)32-19-51-109(5)98(119)123-59-82-79-30-17-13-26-75(79)76-27-14-18-31-80(76)82)129-86(83)61-127-133(126-53-21-49-101)131-84-55-90(128-85(84)60-124-99(67-22-9-8-10-23-67,68-38-42-71(120-6)43-39-68)69-40-44-72(121-7)45-41-69)111-62-104-92-93(111)107-96(108-95(92)117)106-88(114)47-50-102-94(116)66-36-33-65(34-37-66)35-46-91(115)122-58-81-77-28-15-11-24-73(77)74-25-12-16-29-78(74)81/h8-18,22-31,33-34,36-45,56-57,62-64,81-86,89-90H,19-21,32,35,46-47,50-55,58-61H2,1-7H3,(H,102,116)(H,105,113)(H2,106,107,108,114,117)/t83-,84-,85+,86?,89+,90+,132?,133?/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl 3-[4-[[3-[[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-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyl]phenyl]propanoate?

9H-fluoren-9-ylmethyl 3-[4-[[3-[[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-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyl]phenyl]propanoate has a molecular weight of 1842.95 g/mol, XLogP of 15.84, 43 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 3-[4-[[3-[[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-[4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-3-oxopropyl]carbamoyl]phenyl]propanoate is sourced from PubChem (CID 25211826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).