N-[9-[(2R,3S,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]-2,2-dimethylpropanamide

C48H53FN6O8 — CID 54145841

IUPACN-[9-[(2R,3S,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]-2,2-dimethylpropanamide
SMILESCOc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(O)[C@H]2O[C@@H](n3cnc4c(NC(=O)C(C)(C)C)ncnc43)[C@@](O)(C3(OC)CCN(c4ccccc4F)CC3)[C@@H]2O)cc1
InChIInChI=1S/C48H53FN6O8/c1-45(2,3)43(58)53-41-37-42(51-28-50-41)55(29-52-37)44-48(59,46(62-6)24-26-54(27-25-46)36-15-11-10-14-35(36)49)40(57)38(63-44)39(56)47(30-12-8-7-9-13-30,31-16-20-33(60-4)21-17-31)32-18-22-34(61-5)23-19-32/h7-23,28-29,38-40,44,56-57,59H,24-27H2,1-6H3,(H,50,51,53,58)/t38-,39?,40-,44-,48-/m1/s1
InChIKeyOEHXYPUGPSTPKX-MKUOHGIHSA-N
MW860.98 g/mol
LogP6.04
Rot. Bonds12

About N-[9-[(2R,3S,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]-2,2-dimethylpropanamide

N-[9-[(2R,3S,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]-2,2-dimethylpropanamide (PubChem CID 54145841) has the molecular formula C48H53FN6O8 and a molecular weight of 860.98 g/mol. Its IUPAC name is N-[9-[(2R,3S,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[9-[(2R,3S,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]-2,2-dimethylpropanamide
PubChem CID54145841
Molecular FormulaC48H53FN6O8
Molecular Weight860.98 g/mol
Exact Mass860.39
IUPAC NameN-[9-[(2R,3S,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]-2,2-dimethylpropanamide
SMILESCOc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(O)[C@H]2O[C@@H](n3cnc4c(NC(=O)C(C)(C)C)ncnc43)[C@@](O)(C3(OC)CCN(c4ccccc4F)CC3)[C@@H]2O)cc1
InChIInChI=1S/C48H53FN6O8/c1-45(2,3)43(58)53-41-37-42(51-28-50-41)55(29-52-37)44-48(59,46(62-6)24-26-54(27-25-46)36-15-11-10-14-35(36)49)40(57)38(63-44)39(56)47(30-12-8-7-9-13-30,31-16-20-33(60-4)21-17-31)32-18-22-34(61-5)23-19-32/h7-23,28-29,38-40,44,56-57,59H,24-27H2,1-6H3,(H,50,51,53,58)/t38-,39?,40-,44-,48-/m1/s1
InChIKeyOEHXYPUGPSTPKX-MKUOHGIHSA-N
XLogP6.04
TPSA173.55 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.98
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze N-[9-[(2R,3S,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]-2,2-dimethylpropanamide with MolForge

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Related Compounds

N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]benzamide
CID 57300392
N-[9-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]-fluoromethyl]-3,4-dihydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 91493913
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-3-yl] methanesulfonate
CID 101029588
(2R,3R,5S)-5-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-morpholin-4-yloxolan-3-ol
CID 21145682
(2R,3S,5R)-4-(dimethylamino)-2-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol
CID 21145699
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]acetamide
CID 67281464
tert-butyl N-[9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]carbamate
CID 138675370
N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopentyl]purin-6-yl]benzamide
CID 14254918
N-[9-[(2R,3R,4R,5R)-5-[2-(2,3-dimethoxyphenyl)-1-hydroxy-2,2-diphenylethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 53249237
1-[(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,2-dimethylpropan-1-one
CID 67878995
N-[9-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 155627837
N-[9-[(2R,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 67569655

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3S,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[9-[(2R,3S,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]-2,2-dimethylpropanamide (CID 54145841) is N-[9-[(2R,3S,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[9-[(2R,3S,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[9-[(2R,3S,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]-2,2-dimethylpropanamide is COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(O)[C@H]2O[C@@H](n3cnc4c(NC(=O)C(C)(C)C)ncnc43)[C@@](O)(C3(OC)CCN(c4ccccc4F)CC3)[C@@H]2O)cc1.
What is the InChIKey of N-[9-[(2R,3S,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]-2,2-dimethylpropanamide?
The InChIKey is OEHXYPUGPSTPKX-MKUOHGIHSA-N. The full InChI is InChI=1S/C48H53FN6O8/c1-45(2,3)43(58)53-41-37-42(51-28-50-41)55(29-52-37)44-48(59,46(62-6)24-26-54(27-25-46)36-15-11-10-14-35(36)49)40(57)38(63-44)39(56)47(30-12-8-7-9-13-30,31-16-20-33(60-4)21-17-31)32-18-22-34(61-5)23-19-32/h7-23,28-29,38-40,44,56-57,59H,24-27H2,1-6H3,(H,50,51,53,58)/t38-,39?,40-,44-,48-/m1/s1.
What are the key properties of N-[9-[(2R,3S,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]-2,2-dimethylpropanamide?
N-[9-[(2R,3S,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]-2,2-dimethylpropanamide has a molecular weight of 860.98 g/mol, XLogP of 6.04, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3S,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 54145841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).