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

C37H39F3N6O7 — CID 25030141

IUPAC(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C2CCN(c3nc(NCC(c4ccccc4)c4ccccc4)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C35H38N6O5.C2HF3O2/c1-45-26-14-12-22(13-15-26)25-16-17-40(19-25)35-38-32(36-18-27(23-8-4-2-5-9-23)24-10-6-3-7-11-24)29-33(39-35)41(21-37-29)34-31(44)30(43)28(20-42)46-34;3-2(4,5)1(6)7/h2-15,21,25,27-28,30-31,34,42-44H,16-20H2,1H3,(H,36,38,39);(H,6,7)/t25?,28-,30-,31-,34-;/m1./s1
InChIKeyKJDQFPMZDREPIW-RHHJCYIQSA-N
MW736.75 g/mol
LogP4.32
Rot. Bonds10

About (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[3-(4-methoxyphenyl)pyrrolidin-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-(4-methoxyphenyl)pyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid (PubChem CID 25030141) has the molecular formula C37H39F3N6O7 and a molecular weight of 736.75 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[3-(4-methoxyphenyl)pyrrolidin-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-(4-methoxyphenyl)pyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
PubChem CID25030141
Molecular FormulaC37H39F3N6O7
Molecular Weight736.75 g/mol
Exact Mass736.28
IUPAC Name(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C2CCN(c3nc(NCC(c4ccccc4)c4ccccc4)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C35H38N6O5.C2HF3O2/c1-45-26-14-12-22(13-15-26)25-16-17-40(19-25)35-38-32(36-18-27(23-8-4-2-5-9-23)24-10-6-3-7-11-24)29-33(39-35)41(21-37-29)34-31(44)30(43)28(20-42)46-34;3-2(4,5)1(6)7/h2-15,21,25,27-28,30-31,34,42-44H,16-20H2,1H3,(H,36,38,39);(H,6,7)/t25?,28-,30-,31-,34-;/m1./s1
InChIKeyKJDQFPMZDREPIW-RHHJCYIQSA-N
XLogP4.32
TPSA175.32 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.75
LogP ≤ 54.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[3-(4-methoxyphenyl)pyrrolidin-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-(4-methoxyphenyl)pyrrolidin-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-(4-methoxyphenyl)pyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid (CID 25030141) is (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[3-(4-methoxyphenyl)pyrrolidin-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-(4-methoxyphenyl)pyrrolidin-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-(4-methoxyphenyl)pyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid is COc1ccc(C2CCN(c3nc(NCC(c4ccccc4)c4ccccc4)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?
The InChIKey is KJDQFPMZDREPIW-RHHJCYIQSA-N. The full InChI is InChI=1S/C35H38N6O5.C2HF3O2/c1-45-26-14-12-22(13-15-26)25-16-17-40(19-25)35-38-32(36-18-27(23-8-4-2-5-9-23)24-10-6-3-7-11-24)29-33(39-35)41(21-37-29)34-31(44)30(43)28(20-42)46-34;3-2(4,5)1(6)7/h2-15,21,25,27-28,30-31,34,42-44H,16-20H2,1H3,(H,36,38,39);(H,6,7)/t25?,28-,30-,31-,34-;/m1./s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[3-(4-methoxyphenyl)pyrrolidin-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-(4-methoxyphenyl)pyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid has a molecular weight of 736.75 g/mol, XLogP of 4.32, 10 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-(4-methoxyphenyl)pyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25030141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).