[(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate

C38H37F3N12O5 — CID 68959396

IUPAC[(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)c6cccnc6)C5)nc43)[C@H](O)[C@@H]2OC(=O)C(F)(F)F)n1
InChIInChI=1S/C38H37F3N12O5/c1-2-53-49-32(48-50-53)30-29(58-36(56)38(39,40)41)28(54)35(57-30)52-21-44-27-31(43-19-26(22-10-5-3-6-11-22)23-12-7-4-8-13-23)46-37(47-33(27)52)51-17-15-25(20-51)45-34(55)24-14-9-16-42-18-24/h3-14,16,18,21,25-26,28-30,35,54H,2,15,17,19-20H2,1H3,(H,45,55)(H,43,46,47)/t25-,28-,29+,30+,35-/m1/s1
InChIKeyZUOVKBQEIQOFBL-HFQFOZCVSA-N
MW798.79 g/mol
LogP3.59
Rot. Bonds12

About [(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate

[(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 68959396) has the molecular formula C38H37F3N12O5 and a molecular weight of 798.79 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
PubChem CID68959396
Molecular FormulaC38H37F3N12O5
Molecular Weight798.79 g/mol
Exact Mass798.30
IUPAC Name[(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)c6cccnc6)C5)nc43)[C@H](O)[C@@H]2OC(=O)C(F)(F)F)n1
InChIInChI=1S/C38H37F3N12O5/c1-2-53-49-32(48-50-53)30-29(58-36(56)38(39,40)41)28(54)35(57-30)52-21-44-27-31(43-19-26(22-10-5-3-6-11-22)23-12-7-4-8-13-23)46-37(47-33(27)52)51-17-15-25(20-51)45-34(55)24-14-9-16-42-18-24/h3-14,16,18,21,25-26,28-30,35,54H,2,15,17,19-20H2,1H3,(H,45,55)(H,43,46,47)/t25-,28-,29+,30+,35-/m1/s1
InChIKeyZUOVKBQEIQOFBL-HFQFOZCVSA-N
XLogP3.59
TPSA200.22 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.79
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze [(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate (CID 68959396) is [(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate is CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)c6cccnc6)C5)nc43)[C@H](O)[C@@H]2OC(=O)C(F)(F)F)n1.
What is the InChIKey of [(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is ZUOVKBQEIQOFBL-HFQFOZCVSA-N. The full InChI is InChI=1S/C38H37F3N12O5/c1-2-53-49-32(48-50-53)30-29(58-36(56)38(39,40)41)28(54)35(57-30)52-21-44-27-31(43-19-26(22-10-5-3-6-11-22)23-12-7-4-8-13-23)46-37(47-33(27)52)51-17-15-25(20-51)45-34(55)24-14-9-16-42-18-24/h3-14,16,18,21,25-26,28-30,35,54H,2,15,17,19-20H2,1H3,(H,45,55)(H,43,46,47)/t25-,28-,29+,30+,35-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate?
[(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 798.79 g/mol, XLogP of 3.59, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68959396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).