[(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

C34H38F3N11O4 — CID 68965290

IUPAC[(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
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](N(C)C)C5)nc43)[C@H](O)[C@@H]2OC(=O)C(F)(F)F)n1
InChIInChI=1S/C34H38F3N11O4/c1-4-48-43-29(42-44-48)27-26(52-32(50)34(35,36)37)25(49)31(51-27)47-19-39-24-28(40-33(41-30(24)47)46-16-15-22(18-46)45(2)3)38-17-23(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,19,22-23,25-27,31,49H,4,15-18H2,1-3H3,(H,38,40,41)/t22-,25-,26+,27+,31-/m1/s1
InChIKeyFNUAKSCPQWELNL-PWPSHIBHSA-N
MW721.75 g/mol
LogP3.32
Rot. Bonds11

About [(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

[(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 (PubChem CID 68965290) has the molecular formula C34H38F3N11O4 and a molecular weight of 721.75 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID68965290
Molecular FormulaC34H38F3N11O4
Molecular Weight721.75 g/mol
Exact Mass721.31
IUPAC Name[(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
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](N(C)C)C5)nc43)[C@H](O)[C@@H]2OC(=O)C(F)(F)F)n1
InChIInChI=1S/C34H38F3N11O4/c1-4-48-43-29(42-44-48)27-26(52-32(50)34(35,36)37)25(49)31(51-27)47-19-39-24-28(40-33(41-30(24)47)46-16-15-22(18-46)45(2)3)38-17-23(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,19,22-23,25-27,31,49H,4,15-18H2,1-3H3,(H,38,40,41)/t22-,25-,26+,27+,31-/m1/s1
InChIKeyFNUAKSCPQWELNL-PWPSHIBHSA-N
XLogP3.32
TPSA161.47 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.75
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](N(C)C)C5)nc43)[C@H](O)[C@@H]2OC(=O)C(F)(F)F)n1.
What is the InChIKey of [(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?
The InChIKey is FNUAKSCPQWELNL-PWPSHIBHSA-N. The full InChI is InChI=1S/C34H38F3N11O4/c1-4-48-43-29(42-44-48)27-26(52-32(50)34(35,36)37)25(49)31(51-27)47-19-39-24-28(40-33(41-30(24)47)46-16-15-22(18-46)45(2)3)38-17-23(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,19,22-23,25-27,31,49H,4,15-18H2,1-3H3,(H,38,40,41)/t22-,25-,26+,27+,31-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 721.75 g/mol, XLogP of 3.32, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 68965290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).