N-[2-[[(2R,3R,4S,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxymethoxy]ethyl]-2,2,2-trifluoroacetamide

C38H39F3N6O9 — CID 170318633

IUPACN-[2-[[(2R,3R,4S,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxymethoxy]ethyl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(C)=O)ncnc43)[C@H](OCOCCNC(=O)C(F)(F)F)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H39F3N6O9/c1-23(48)46-33-30-34(44-20-43-33)47(21-45-30)35-32(54-22-53-18-17-42-36(50)38(39,40)41)31(49)29(56-35)19-55-37(24-7-5-4-6-8-24,25-9-13-27(51-2)14-10-25)26-11-15-28(52-3)16-12-26/h4-16,20-21,29,31-32,35,49H,17-19,22H2,1-3H3,(H,42,50)(H,43,44,46,48)/t29-,31+,32-,35-/m1/s1
InChIKeyWALNGRDMHNVATC-KRILQTMBSA-N
MW780.76 g/mol
LogP4.11
Rot. Bonds16

About N-[2-[[(2R,3R,4S,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxymethoxy]ethyl]-2,2,2-trifluoroacetamide

N-[2-[[(2R,3R,4S,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxymethoxy]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 170318633) has the molecular formula C38H39F3N6O9 and a molecular weight of 780.76 g/mol. Its IUPAC name is N-[2-[[(2R,3R,4S,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxymethoxy]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[[(2R,3R,4S,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxymethoxy]ethyl]-2,2,2-trifluoroacetamide
PubChem CID170318633
Molecular FormulaC38H39F3N6O9
Molecular Weight780.76 g/mol
Exact Mass780.27
IUPAC NameN-[2-[[(2R,3R,4S,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxymethoxy]ethyl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(C)=O)ncnc43)[C@H](OCOCCNC(=O)C(F)(F)F)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H39F3N6O9/c1-23(48)46-33-30-34(44-20-43-33)47(21-45-30)35-32(54-22-53-18-17-42-36(50)38(39,40)41)31(49)29(56-35)19-55-37(24-7-5-4-6-8-24,25-9-13-27(51-2)14-10-25)26-11-15-28(52-3)16-12-26/h4-16,20-21,29,31-32,35,49H,17-19,22H2,1-3H3,(H,42,50)(H,43,44,46,48)/t29-,31+,32-,35-/m1/s1
InChIKeyWALNGRDMHNVATC-KRILQTMBSA-N
XLogP4.11
TPSA177.41 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.76
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-[(2R,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-N-methylpropanamide
CID 70994804
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 162740154
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 170318632
N-[2-[[(2R,3R,4S,5R)-2-(6-acetamidopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethoxy]ethyl]-2,2,2-trifluoroacetamide
CID 170318631
N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 99650396
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-tritylsulfanylethoxy)oxolan-2-yl]purin-6-yl]-2-methylpropanamide
CID 11320559
N-[9-[(3R,4R)-4-hydroxy-5-(hydroxymethyl)-3-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxymethoxy]oxolan-2-yl]purin-6-yl]benzamide
CID 146322699
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135480468
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxy)-4-hydroxyoxolan-2-yl]purin-6-yl]-2-phenoxyacetamide
CID 101439016
[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate
CID 66842606
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 172642379
N-[9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 14805376

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2R,3R,4S,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxymethoxy]ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[[(2R,3R,4S,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxymethoxy]ethyl]-2,2,2-trifluoroacetamide (CID 170318633) is N-[2-[[(2R,3R,4S,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxymethoxy]ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[[(2R,3R,4S,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxymethoxy]ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[[(2R,3R,4S,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxymethoxy]ethyl]-2,2,2-trifluoroacetamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(C)=O)ncnc43)[C@H](OCOCCNC(=O)C(F)(F)F)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[2-[[(2R,3R,4S,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxymethoxy]ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is WALNGRDMHNVATC-KRILQTMBSA-N. The full InChI is InChI=1S/C38H39F3N6O9/c1-23(48)46-33-30-34(44-20-43-33)47(21-45-30)35-32(54-22-53-18-17-42-36(50)38(39,40)41)31(49)29(56-35)19-55-37(24-7-5-4-6-8-24,25-9-13-27(51-2)14-10-25)26-11-15-28(52-3)16-12-26/h4-16,20-21,29,31-32,35,49H,17-19,22H2,1-3H3,(H,42,50)(H,43,44,46,48)/t29-,31+,32-,35-/m1/s1.
What are the key properties of N-[2-[[(2R,3R,4S,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxymethoxy]ethyl]-2,2,2-trifluoroacetamide?
N-[2-[[(2R,3R,4S,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxymethoxy]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 780.76 g/mol, XLogP of 4.11, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2R,3R,4S,5R)-2-(6-acetamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxymethoxy]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 170318633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).