N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide

C48H51F3N7O8P — CID 22941466

IUPACN-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](OC(F)(F)F)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C48H51F3N7O8P/c1-31(2)58(32(3)4)67(63-27-13-26-52)66-41-39(28-62-47(34-16-11-8-12-17-34,35-18-22-37(60-5)23-19-35)36-20-24-38(61-6)25-21-36)64-46(42(41)65-48(49,50)51)57-30-55-40-43(53-29-54-44(40)57)56-45(59)33-14-9-7-10-15-33/h7-12,14-25,29-32,39,41-42,46H,13,27-28H2,1-6H3,(H,53,54,56,59)/t39-,41-,42-,46-,67?/m1/s1
InChIKeyLFGLQKDVVQKUSX-OPRMLWSSSA-N
MW941.94 g/mol
LogP9.57
Rot. Bonds20

About N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 22941466) has the molecular formula C48H51F3N7O8P and a molecular weight of 941.94 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide
PubChem CID22941466
Molecular FormulaC48H51F3N7O8P
Molecular Weight941.94 g/mol
Exact Mass941.35
IUPAC NameN-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](OC(F)(F)F)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C48H51F3N7O8P/c1-31(2)58(32(3)4)67(63-27-13-26-52)66-41-39(28-62-47(34-16-11-8-12-17-34,35-18-22-37(60-5)23-19-35)36-20-24-38(61-6)25-21-36)64-46(42(41)65-48(49,50)51)57-30-55-40-43(53-29-54-44(40)57)56-45(59)33-14-9-7-10-15-33/h7-12,14-25,29-32,39,41-42,46H,13,27-28H2,1-6H3,(H,53,54,56,59)/t39-,41-,42-,46-,67?/m1/s1
InChIKeyLFGLQKDVVQKUSX-OPRMLWSSSA-N
XLogP9.57
TPSA164.34 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.94
LogP ≤ 59.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide (CID 22941466) is N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](OC(F)(F)F)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is LFGLQKDVVQKUSX-OPRMLWSSSA-N. The full InChI is InChI=1S/C48H51F3N7O8P/c1-31(2)58(32(3)4)67(63-27-13-26-52)66-41-39(28-62-47(34-16-11-8-12-17-34,35-18-22-37(60-5)23-19-35)36-20-24-38(61-6)25-21-36)64-46(42(41)65-48(49,50)51)57-30-55-40-43(53-29-54-44(40)57)56-45(59)33-14-9-7-10-15-33/h7-12,14-25,29-32,39,41-42,46H,13,27-28H2,1-6H3,(H,53,54,56,59)/t39-,41-,42-,46-,67?/m1/s1.
What are the key properties of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 941.94 g/mol, XLogP of 9.57, 20 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 22941466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).