(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(3-pyridin-4-ylpyrrolidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid

C35H36F3N7O6 — CID 25029196

IUPAC(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(3-pyridin-4-ylpyrrolidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CCC(c5ccncc5)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C33H35N7O4.C2HF3O2/c41-19-26-28(42)29(43)32(44-26)40-20-36-27-30(35-17-25(22-7-3-1-4-8-22)23-9-5-2-6-10-23)37-33(38-31(27)40)39-16-13-24(18-39)21-11-14-34-15-12-21;3-2(4,5)1(6)7/h1-12,14-15,20,24-26,28-29,32,41-43H,13,16-19H2,(H,35,37,38);(H,6,7)/t24?,26-,28-,29-,32-;/m1./s1
InChIKeyZBEDKBXBZWNMLH-VSWDTYTRSA-N
MW707.71 g/mol
LogP3.70
Rot. Bonds9

About (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(3-pyridin-4-ylpyrrolidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid

(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(3-pyridin-4-ylpyrrolidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid (PubChem CID 25029196) has the molecular formula C35H36F3N7O6 and a molecular weight of 707.71 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(3-pyridin-4-ylpyrrolidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(3-pyridin-4-ylpyrrolidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
PubChem CID25029196
Molecular FormulaC35H36F3N7O6
Molecular Weight707.71 g/mol
Exact Mass707.27
IUPAC Name(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(3-pyridin-4-ylpyrrolidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CCC(c5ccncc5)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C33H35N7O4.C2HF3O2/c41-19-26-28(42)29(43)32(44-26)40-20-36-27-30(35-17-25(22-7-3-1-4-8-22)23-9-5-2-6-10-23)37-33(38-31(27)40)39-16-13-24(18-39)21-11-14-34-15-12-21;3-2(4,5)1(6)7/h1-12,14-15,20,24-26,28-29,32,41-43H,13,16-19H2,(H,35,37,38);(H,6,7)/t24?,26-,28-,29-,32-;/m1./s1
InChIKeyZBEDKBXBZWNMLH-VSWDTYTRSA-N
XLogP3.70
TPSA178.98 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.71
LogP ≤ 53.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(3-pyridin-4-ylpyrrolidin-1-yl)purin-9-yl]-5-(hydroxymethyl)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,5R)-2-[6-(2,2-diphenylethylamino)-2-(3-pyridin-4-ylpyrrolidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(3-pyridin-4-ylpyrrolidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid (CID 25029196) is (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(3-pyridin-4-ylpyrrolidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(3-pyridin-4-ylpyrrolidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(3-pyridin-4-ylpyrrolidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OC[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CCC(c5ccncc5)C4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(3-pyridin-4-ylpyrrolidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?
The InChIKey is ZBEDKBXBZWNMLH-VSWDTYTRSA-N. The full InChI is InChI=1S/C33H35N7O4.C2HF3O2/c41-19-26-28(42)29(43)32(44-26)40-20-36-27-30(35-17-25(22-7-3-1-4-8-22)23-9-5-2-6-10-23)37-33(38-31(27)40)39-16-13-24(18-39)21-11-14-34-15-12-21;3-2(4,5)1(6)7/h1-12,14-15,20,24-26,28-29,32,41-43H,13,16-19H2,(H,35,37,38);(H,6,7)/t24?,26-,28-,29-,32-;/m1./s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(3-pyridin-4-ylpyrrolidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?
(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(3-pyridin-4-ylpyrrolidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid has a molecular weight of 707.71 g/mol, XLogP of 3.70, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(3-pyridin-4-ylpyrrolidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25029196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).