[(2R,3R,4R,5R)-2-(2-cyclobutyltetrazol-5-yl)-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate

C39H41F6N11O5 — CID 56613966

IUPAC[(2R,3R,4R,5R)-2-(2-cyclobutyltetrazol-5-yl)-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate
SMILESO=C(O[C@@H]1[C@H](OC(=O)C(F)(F)F)[C@@H](c2nnn(C3CCC3)n2)O[C@H]1n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCN3CCCCC3)nc21)C(F)(F)F
InChIInChI=1S/C39H41F6N11O5/c40-38(41,42)35(57)60-28-29(32-51-53-56(52-32)25-15-10-16-25)59-34(30(28)61-36(58)39(43,44)45)55-22-48-27-31(49-37(50-33(27)55)46-17-20-54-18-8-3-9-19-54)47-21-26(23-11-4-1-5-12-23)24-13-6-2-7-14-24/h1-2,4-7,11-14,22,25-26,28-30,34H,3,8-10,15-21H2,(H2,46,47,49,50)/t28-,29+,30-,34-/m1/s1
InChIKeyMTIHJBDQQBKPKQ-YQQRZDPSSA-N
MW857.82 g/mol
LogP5.90
Rot. Bonds14

About [(2R,3R,4R,5R)-2-(2-cyclobutyltetrazol-5-yl)-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate

[(2R,3R,4R,5R)-2-(2-cyclobutyltetrazol-5-yl)-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 56613966) has the molecular formula C39H41F6N11O5 and a molecular weight of 857.82 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(2-cyclobutyltetrazol-5-yl)-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-(2-cyclobutyltetrazol-5-yl)-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate
PubChem CID56613966
Molecular FormulaC39H41F6N11O5
Molecular Weight857.82 g/mol
Exact Mass857.32
IUPAC Name[(2R,3R,4R,5R)-2-(2-cyclobutyltetrazol-5-yl)-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate
SMILESO=C(O[C@@H]1[C@H](OC(=O)C(F)(F)F)[C@@H](c2nnn(C3CCC3)n2)O[C@H]1n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCN3CCCCC3)nc21)C(F)(F)F
InChIInChI=1S/C39H41F6N11O5/c40-38(41,42)35(57)60-28-29(32-51-53-56(52-32)25-15-10-16-25)59-34(30(28)61-36(58)39(43,44)45)55-22-48-27-31(49-37(50-33(27)55)46-17-20-54-18-8-3-9-19-54)47-21-26(23-11-4-1-5-12-23)24-13-6-2-7-14-24/h1-2,4-7,11-14,22,25-26,28-30,34H,3,8-10,15-21H2,(H2,46,47,49,50)/t28-,29+,30-,34-/m1/s1
InChIKeyMTIHJBDQQBKPKQ-YQQRZDPSSA-N
XLogP5.90
TPSA176.33 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.82
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze [(2R,3R,4R,5R)-2-(2-cyclobutyltetrazol-5-yl)-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

(2S,3S,4R,5S)-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 10348834
(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(2-morpholin-4-ylethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
CID 56615892
(2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol
CID 70021786
[(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
(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid
CID 66735860
[(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
[(2R,3R,4R,5R)-2-(2-ethyltetrazol-5-yl)-4-formyloxy-5-[6-(2-phenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]oxolan-3-yl] formate
CID 91213737
[(2S,3S,4R)-4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylcarbamoyl)purin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate
CID 142081109
[(2R,3R,4R,5R)-4-formyloxy-5-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate
CID 91287060
[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-4-formyloxy-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate
CID 91458708
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-(2-propan-2-yltetrazol-5-yl)oxolane-3,4-diol
CID 70097030
[(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(5-methyl-2-pyridinyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
CID 68833821

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(2-cyclobutyltetrazol-5-yl)-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2R,3R,4R,5R)-2-(2-cyclobutyltetrazol-5-yl)-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate (CID 56613966) is [(2R,3R,4R,5R)-2-(2-cyclobutyltetrazol-5-yl)-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-(2-cyclobutyltetrazol-5-yl)-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2R,3R,4R,5R)-2-(2-cyclobutyltetrazol-5-yl)-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate is O=C(O[C@@H]1[C@H](OC(=O)C(F)(F)F)[C@@H](c2nnn(C3CCC3)n2)O[C@H]1n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCN3CCCCC3)nc21)C(F)(F)F.
What is the InChIKey of [(2R,3R,4R,5R)-2-(2-cyclobutyltetrazol-5-yl)-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is MTIHJBDQQBKPKQ-YQQRZDPSSA-N. The full InChI is InChI=1S/C39H41F6N11O5/c40-38(41,42)35(57)60-28-29(32-51-53-56(52-32)25-15-10-16-25)59-34(30(28)61-36(58)39(43,44)45)55-22-48-27-31(49-37(50-33(27)55)46-17-20-54-18-8-3-9-19-54)47-21-26(23-11-4-1-5-12-23)24-13-6-2-7-14-24/h1-2,4-7,11-14,22,25-26,28-30,34H,3,8-10,15-21H2,(H2,46,47,49,50)/t28-,29+,30-,34-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-(2-cyclobutyltetrazol-5-yl)-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate?
[(2R,3R,4R,5R)-2-(2-cyclobutyltetrazol-5-yl)-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 857.82 g/mol, XLogP of 5.90, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-(2-cyclobutyltetrazol-5-yl)-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-4-(2,2,2-trifluoroacetyl)oxyoxolan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 56613966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).