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

C36H42F3N7O8 — CID 25027155

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H41N7O6.C2HF3O2/c1-34(2,3)47-33(45)40-17-22-14-23(40)16-39(22)32-37-29(35-15-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21)26-30(38-32)41(19-36-26)31-28(44)27(43)25(18-42)46-31;3-2(4,5)1(6)7/h4-13,19,22-25,27-28,31,42-44H,14-18H2,1-3H3,(H,35,37,38);(H,6,7)/t22?,23?,25-,27-,28-,31-;/m1./s1
InChIKeyXWSBHCOIFFPZKY-WSHKQWSDSA-N
MW757.77 g/mol
LogP3.51
Rot. Bonds8

About 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

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 (PubChem CID 25027155) has the molecular formula C36H42F3N7O8 and a molecular weight of 757.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID25027155
Molecular FormulaC36H42F3N7O8
Molecular Weight757.77 g/mol
Exact Mass757.30
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H41N7O6.C2HF3O2/c1-34(2,3)47-33(45)40-17-22-14-23(40)16-39(22)32-37-29(35-15-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21)26-30(38-32)41(19-36-26)31-28(44)27(43)25(18-42)46-31;3-2(4,5)1(6)7/h4-13,19,22-25,27-28,31,42-44H,14-18H2,1-3H3,(H,35,37,38);(H,6,7)/t22?,23?,25-,27-,28-,31-;/m1./s1
InChIKeyXWSBHCOIFFPZKY-WSHKQWSDSA-N
XLogP3.51
TPSA195.63 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.77
LogP ≤ 53.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[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)-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
(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
(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
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
(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
[(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,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
tert-butyl N-[1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]piperidin-4-yl]carbamate;2,2,2-trifluoroacetic acid
CID 66631021
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC2CC1CN2c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is XWSBHCOIFFPZKY-WSHKQWSDSA-N. The full InChI is InChI=1S/C34H41N7O6.C2HF3O2/c1-34(2,3)47-33(45)40-17-22-14-23(40)16-39(22)32-37-29(35-15-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21)26-30(38-32)41(19-36-26)31-28(44)27(43)25(18-42)46-31;3-2(4,5)1(6)7/h4-13,19,22-25,27-28,31,42-44H,14-18H2,1-3H3,(H,35,37,38);(H,6,7)/t22?,23?,25-,27-,28-,31-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 757.77 g/mol, XLogP of 3.51, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25027155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).