3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-(trifluoromethoxy)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C48H51F3N7O8P — CID 21307648

IUPAC3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-(trifluoromethoxy)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCOc1ccc(C(OC(C(=O)c2ccccc2)[C@H]2O[C@@H](n3cnc4c(N)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/c1-30(2)58(31(3)4)67(62-27-13-26-52)66-42-41(63-46(43(42)65-48(49,50)51)57-29-56-38-44(53)54-28-55-45(38)57)40(39(59)32-14-9-7-10-15-32)64-47(33-16-11-8-12-17-33,34-18-22-36(60-5)23-19-34)35-20-24-37(61-6)25-21-35/h7-12,14-25,28-31,40-43,46H,13,27H2,1-6H3,(H2,53,54,55)/t40?,41-,42-,43-,46-,67?/m1/s1
InChIKeyVTZLKGGLZFSONR-UTPRPRBESA-N
MW941.94 g/mol
LogP9.15
Rot. Bonds20

About 3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-(trifluoromethoxy)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-(trifluoromethoxy)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 21307648) has the molecular formula C48H51F3N7O8P and a molecular weight of 941.94 g/mol. Its IUPAC name is 3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-(trifluoromethoxy)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-(trifluoromethoxy)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
PubChem CID21307648
Molecular FormulaC48H51F3N7O8P
Molecular Weight941.94 g/mol
Exact Mass941.35
IUPAC Name3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-(trifluoromethoxy)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCOc1ccc(C(OC(C(=O)c2ccccc2)[C@H]2O[C@@H](n3cnc4c(N)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/c1-30(2)58(31(3)4)67(62-27-13-26-52)66-42-41(63-46(43(42)65-48(49,50)51)57-29-56-38-44(53)54-28-55-45(38)57)40(39(59)32-14-9-7-10-15-32)64-47(33-16-11-8-12-17-33,34-18-22-36(60-5)23-19-34)35-20-24-37(61-6)25-21-35/h7-12,14-25,28-31,40-43,46H,13,27H2,1-6H3,(H2,53,54,55)/t40?,41-,42-,43-,46-,67?/m1/s1
InChIKeyVTZLKGGLZFSONR-UTPRPRBESA-N
XLogP9.15
TPSA178.33 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.94
LogP ≤ 59.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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'}

Analyze 3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-(trifluoromethoxy)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile with MolForge

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Related Compounds

3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-3-yl]oxymethoxy]propanenitrile
CID 67279415
[1-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-4-methoxyoxolan-2-yl]-2,2-bis(4-methoxyphenyl)-2-phenylethyl] benzoate
CID 18395031
3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]-4-prop-2-enoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 67084921
2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone
CID 21356197
2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone
CID 118953083
N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 99651541
N-[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 174033685
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 102396861
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 155886473
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[1-(2-cyanoethoxy)ethoxy]oxolan-2-yl]purin-6-yl]acetamide
CID 101363370
3-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-4-[[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]methoxy]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 87355255
N-[9-[(1R,3R,4R,7S)-1-[(1S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
CID 46852042

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-(trifluoromethoxy)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-(trifluoromethoxy)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 21307648) is 3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-(trifluoromethoxy)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-(trifluoromethoxy)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-(trifluoromethoxy)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(OC(C(=O)c2ccccc2)[C@H]2O[C@@H](n3cnc4c(N)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 3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-(trifluoromethoxy)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The InChIKey is VTZLKGGLZFSONR-UTPRPRBESA-N. The full InChI is InChI=1S/C48H51F3N7O8P/c1-30(2)58(31(3)4)67(62-27-13-26-52)66-42-41(63-46(43(42)65-48(49,50)51)57-29-56-38-44(53)54-28-55-45(38)57)40(39(59)32-14-9-7-10-15-32)64-47(33-16-11-8-12-17-33,34-18-22-36(60-5)23-19-34)35-20-24-37(61-6)25-21-35/h7-12,14-25,28-31,40-43,46H,13,27H2,1-6H3,(H2,53,54,55)/t40?,41-,42-,43-,46-,67?/m1/s1.
What are the key properties of 3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-(trifluoromethoxy)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-(trifluoromethoxy)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 941.94 g/mol, XLogP of 9.15, 20 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-(trifluoromethoxy)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 21307648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).