benzyl 4-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid

C42H47F3N8O8 — CID 25027847

IUPACbenzyl 4-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(OCc1ccccc1)N1CCN(C2CCN(c3nc(NCC(c4ccccc4)c4ccccc4)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)C2)CC1
InChIInChI=1S/C40H46N8O6.C2HF3O2/c49-24-32-34(50)35(51)38(54-32)48-26-42-33-36(41-22-31(28-12-6-2-7-13-28)29-14-8-3-9-15-29)43-39(44-37(33)48)47-17-16-30(23-47)45-18-20-46(21-19-45)40(52)53-25-27-10-4-1-5-11-27;3-2(4,5)1(6)7/h1-15,26,30-32,34-35,38,49-51H,16-25H2,(H,41,43,44);(H,6,7)/t30?,32-,34-,35-,38-;/m1./s1
InChIKeySVQLTFCKNSUWSS-OZAWSATISA-N
MW848.88 g/mol
LogP3.85
Rot. Bonds11

About benzyl 4-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid

benzyl 4-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 25027847) has the molecular formula C42H47F3N8O8 and a molecular weight of 848.88 g/mol. Its IUPAC name is benzyl 4-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzyl 4-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID25027847
Molecular FormulaC42H47F3N8O8
Molecular Weight848.88 g/mol
Exact Mass848.35
IUPAC Namebenzyl 4-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(OCc1ccccc1)N1CCN(C2CCN(c3nc(NCC(c4ccccc4)c4ccccc4)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)C2)CC1
InChIInChI=1S/C40H46N8O6.C2HF3O2/c49-24-32-34(50)35(51)38(54-32)48-26-42-33-36(41-22-31(28-12-6-2-7-13-28)29-14-8-3-9-15-29)43-39(44-37(33)48)47-17-16-30(23-47)45-18-20-46(21-19-45)40(52)53-25-27-10-4-1-5-11-27;3-2(4,5)1(6)7/h1-15,26,30-32,34-35,38,49-51H,16-25H2,(H,41,43,44);(H,6,7)/t30?,32-,34-,35-,38-;/m1./s1
InChIKeySVQLTFCKNSUWSS-OZAWSATISA-N
XLogP3.85
TPSA198.87 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.88
LogP ≤ 53.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze benzyl 4-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of benzyl 4-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 25027847) is benzyl 4-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzyl 4-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzyl 4-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(OCc1ccccc1)N1CCN(C2CCN(c3nc(NCC(c4ccccc4)c4ccccc4)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)C2)CC1.
What is the InChIKey of benzyl 4-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is SVQLTFCKNSUWSS-OZAWSATISA-N. The full InChI is InChI=1S/C40H46N8O6.C2HF3O2/c49-24-32-34(50)35(51)38(54-32)48-26-42-33-36(41-22-31(28-12-6-2-7-13-28)29-14-8-3-9-15-29)43-39(44-37(33)48)47-17-16-30(23-47)45-18-20-46(21-19-45)40(52)53-25-27-10-4-1-5-11-27;3-2(4,5)1(6)7/h1-15,26,30-32,34-35,38,49-51H,16-25H2,(H,41,43,44);(H,6,7)/t30?,32-,34-,35-,38-;/m1./s1.
What are the key properties of benzyl 4-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
benzyl 4-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 848.88 g/mol, XLogP of 3.85, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25027847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).