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

C36H41F3N8O6 — CID 25027624

IUPAC(2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)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(c5ccccc5)c5ccccc5)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/C34H40N8O4.C2HF3O2/c1-4-23-17-26(46-39-23)30-28(43)29(44)33(45-30)42-20-36-27-31(37-34(38-32(27)42)41-16-15-24(19-41)40(2)3)35-18-25(21-11-7-5-8-12-21)22-13-9-6-10-14-22;3-2(4,5)1(6)7/h5-14,17,20,24-25,28-30,33,43-44H,4,15-16,18-19H2,1-3H3,(H,35,37,38);(H,6,7)/t24-,28+,29-,30-,33-;/m1./s1
InChIKeyXEESDIKNDNPTLO-HFJKAYKNSA-N
MW738.77 g/mol
LogP4.39
Rot. Bonds10

About (2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)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-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid (PubChem CID 25027624) has the molecular formula C36H41F3N8O6 and a molecular weight of 738.77 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)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-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
PubChem CID25027624
Molecular FormulaC36H41F3N8O6
Molecular Weight738.77 g/mol
Exact Mass738.31
IUPAC Name(2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)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(c5ccccc5)c5ccccc5)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/C34H40N8O4.C2HF3O2/c1-4-23-17-26(46-39-23)30-28(43)29(44)33(45-30)42-20-36-27-31(37-34(38-32(27)42)41-16-15-24(19-41)40(2)3)35-18-25(21-11-7-5-8-12-21)22-13-9-6-10-14-22;3-2(4,5)1(6)7/h5-14,17,20,24-25,28-30,33,43-44H,4,15-16,18-19H2,1-3H3,(H,35,37,38);(H,6,7)/t24-,28+,29-,30-,33-;/m1./s1
InChIKeyXEESDIKNDNPTLO-HFJKAYKNSA-N
XLogP4.39
TPSA175.13 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.77
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)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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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)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-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid (CID 25027624) is (2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)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-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)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-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)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(c5ccccc5)c5ccccc5)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-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?
The InChIKey is XEESDIKNDNPTLO-HFJKAYKNSA-N. The full InChI is InChI=1S/C34H40N8O4.C2HF3O2/c1-4-23-17-26(46-39-23)30-28(43)29(44)33(45-30)42-20-36-27-31(37-34(38-32(27)42)41-16-15-24(19-41)40(2)3)35-18-25(21-11-7-5-8-12-21)22-13-9-6-10-14-22;3-2(4,5)1(6)7/h5-14,17,20,24-25,28-30,33,43-44H,4,15-16,18-19H2,1-3H3,(H,35,37,38);(H,6,7)/t24-,28+,29-,30-,33-;/m1./s1.
What are the key properties of (2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)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-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)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 738.77 g/mol, XLogP of 4.39, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)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 25027624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).