(2R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]-2-ethylpiperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate

C36H43F3N6O8 — CID 161340007

IUPAC(2R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]-2-ethylpiperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate
SMILESCCOC(=O)C(F)(F)F.CC[C@@H]1C(C(=O)O)CCCN1c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C32H38N6O6.C4H5F3O2/c1-2-23-21(31(42)43)14-9-15-37(23)32-35-28(33-16-22(19-10-5-3-6-11-19)20-12-7-4-8-13-20)25-29(36-32)38(18-34-25)30-27(41)26(40)24(17-39)44-30;1-2-9-3(8)4(5,6)7/h3-8,10-13,18,21-24,26-27,30,39-41H,2,9,14-17H2,1H3,(H,42,43)(H,33,35,36);2H2,1H3/t21?,23-,24-,26-,27-,30-;/m1./s1
InChIKeyVMNQJVCFGQDGLE-QBLDRBOQSA-N
MW744.77 g/mol
LogP3.87
Rot. Bonds11

About (2R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]-2-ethylpiperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate

(2R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]-2-ethylpiperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate (PubChem CID 161340007) has the molecular formula C36H43F3N6O8 and a molecular weight of 744.77 g/mol. Its IUPAC name is (2R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]-2-ethylpiperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]-2-ethylpiperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate
PubChem CID161340007
Molecular FormulaC36H43F3N6O8
Molecular Weight744.77 g/mol
Exact Mass744.31
IUPAC Name(2R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]-2-ethylpiperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate
SMILESCCOC(=O)C(F)(F)F.CC[C@@H]1C(C(=O)O)CCCN1c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C32H38N6O6.C4H5F3O2/c1-2-23-21(31(42)43)14-9-15-37(23)32-35-28(33-16-22(19-10-5-3-6-11-19)20-12-7-4-8-13-20)25-29(36-32)38(18-34-25)30-27(41)26(40)24(17-39)44-30;1-2-9-3(8)4(5,6)7/h3-8,10-13,18,21-24,26-27,30,39-41H,2,9,14-17H2,1H3,(H,42,43)(H,33,35,36);2H2,1H3/t21?,23-,24-,26-,27-,30-;/m1./s1
InChIKeyVMNQJVCFGQDGLE-QBLDRBOQSA-N
XLogP3.87
TPSA192.39 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.77
LogP ≤ 53.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze (2R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]-2-ethylpiperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11848740
1-[(3S)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]propan-2-one
CID 158953040
tert-butyl 5-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2,2,2-trifluoroacetic acid
CID 25027155
[4-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]piperazin-1-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 25029194
[(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate
CID 68961414
[[1-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-(pyrrolidin-3-ylcarbamoyl)amino] 2,2,2-trifluoroacetate
CID 87240153
[(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[(1S,4S)-5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate
CID 68961373
(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11848321
[(2R,3S,4R,5R)-5-[2-[(3S,4S)-3-benzyl-4-(hydroxymethyl)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate
CID 68832846
(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-imidazol-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11848320
tert-butyl (2R)-2-amino-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidine-3-carboxylate
CID 66629739
[(2R,3S,4R,5R)-5-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
CID 67544014

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]-2-ethylpiperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate?
The IUPAC name of (2R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]-2-ethylpiperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate (CID 161340007) is (2R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]-2-ethylpiperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for (2R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]-2-ethylpiperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for (2R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]-2-ethylpiperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate is CCOC(=O)C(F)(F)F.CC[C@@H]1C(C(=O)O)CCCN1c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (2R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]-2-ethylpiperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate?
The InChIKey is VMNQJVCFGQDGLE-QBLDRBOQSA-N. The full InChI is InChI=1S/C32H38N6O6.C4H5F3O2/c1-2-23-21(31(42)43)14-9-15-37(23)32-35-28(33-16-22(19-10-5-3-6-11-19)20-12-7-4-8-13-20)25-29(36-32)38(18-34-25)30-27(41)26(40)24(17-39)44-30;1-2-9-3(8)4(5,6)7/h3-8,10-13,18,21-24,26-27,30,39-41H,2,9,14-17H2,1H3,(H,42,43)(H,33,35,36);2H2,1H3/t21?,23-,24-,26-,27-,30-;/m1./s1.
What are the key properties of (2R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]-2-ethylpiperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate?
(2R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]-2-ethylpiperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate has a molecular weight of 744.77 g/mol, XLogP of 3.87, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]-2-ethylpiperidine-3-carboxylic acid;ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 161340007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).