(2R,3R,4S,5S)-2-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid

C38H45F3N8O8 — CID 25028060

IUPAC(2R,3R,4S,5S)-2-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
SMILESCCc1cc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccc(OC)cc5)c5ccc(OC)cc5)nc(N5CC[C@@H](N(C)C)C5)nc43)[C@H](O)[C@@H]2O)on1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H44N8O6.C2HF3O2/c1-6-23-17-28(50-41-23)32-30(45)31(46)35(49-32)44-20-38-29-33(39-36(40-34(29)44)43-16-15-24(19-43)42(2)3)37-18-27(21-7-11-25(47-4)12-8-21)22-9-13-26(48-5)14-10-22;3-2(4,5)1(6)7/h7-14,17,20,24,27,30-32,35,45-46H,6,15-16,18-19H2,1-5H3,(H,37,39,40);(H,6,7)/t24-,30+,31-,32-,35-;/m1./s1
InChIKeyBHKFMDTXGUIGPT-LEBWWBLLSA-N
MW798.82 g/mol
LogP4.40
Rot. Bonds12

About (2R,3R,4S,5S)-2-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid

(2R,3R,4S,5S)-2-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid (PubChem CID 25028060) has the molecular formula C38H45F3N8O8 and a molecular weight of 798.82 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
PubChem CID25028060
Molecular FormulaC38H45F3N8O8
Molecular Weight798.82 g/mol
Exact Mass798.33
IUPAC Name(2R,3R,4S,5S)-2-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
SMILESCCc1cc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccc(OC)cc5)c5ccc(OC)cc5)nc(N5CC[C@@H](N(C)C)C5)nc43)[C@H](O)[C@@H]2O)on1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H44N8O6.C2HF3O2/c1-6-23-17-28(50-41-23)32-30(45)31(46)35(49-32)44-20-38-29-33(39-36(40-34(29)44)43-16-15-24(19-43)42(2)3)37-18-27(21-7-11-25(47-4)12-8-21)22-9-13-26(48-5)14-10-22;3-2(4,5)1(6)7/h7-14,17,20,24,27,30-32,35,45-46H,6,15-16,18-19H2,1-5H3,(H,37,39,40);(H,6,7)/t24-,30+,31-,32-,35-;/m1./s1
InChIKeyBHKFMDTXGUIGPT-LEBWWBLLSA-N
XLogP4.40
TPSA193.59 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.82
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze (2R,3R,4S,5S)-2-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-(pyridin-2-ylmethylcarbamoyl)amino] 2,2,2-trifluoroacetate
CID 87636264
1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid
CID 25028277
(2R,3R,4S,5R)-2-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
CID 25027849
1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(pyridin-4-ylmethyl)urea
CID 68967271
1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea
CID 24946905
[(2R,3S,4R,5R)-5-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
CID 68965290
1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid
CID 68831395
[[(3R)-1-[9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(pentan-3-ylamino)purin-2-yl]pyrrolidin-3-yl]-(pyrrolidin-3-ylcarbamoyl)amino] 2,2,2-trifluoroacetate
CID 87592373
(2R,3R,4S,5R)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(9H-fluoren-9-ylmethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
CID 68961583
[(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
(2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol
CID 70141725
(2R,3R,4R,5R)-2-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol
CID 70139518

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,3R,4S,5S)-2-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid (CID 25028060) is (2R,3R,4S,5S)-2-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,3R,4S,5S)-2-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,3R,4S,5S)-2-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid is CCc1cc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccc(OC)cc5)c5ccc(OC)cc5)nc(N5CC[C@@H](N(C)C)C5)nc43)[C@H](O)[C@@H]2O)on1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3R,4S,5S)-2-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?
The InChIKey is BHKFMDTXGUIGPT-LEBWWBLLSA-N. The full InChI is InChI=1S/C36H44N8O6.C2HF3O2/c1-6-23-17-28(50-41-23)32-30(45)31(46)35(49-32)44-20-38-29-33(39-36(40-34(29)44)43-16-15-24(19-43)42(2)3)37-18-27(21-7-11-25(47-4)12-8-21)22-9-13-26(48-5)14-10-22;3-2(4,5)1(6)7/h7-14,17,20,24,27,30-32,35,45-46H,6,15-16,18-19H2,1-5H3,(H,37,39,40);(H,6,7)/t24-,30+,31-,32-,35-;/m1./s1.
What are the key properties of (2R,3R,4S,5S)-2-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?
(2R,3R,4S,5S)-2-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid has a molecular weight of 798.82 g/mol, XLogP of 4.40, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25028060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).