(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C61H70N16O9 — CID 59418845

IUPAC(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)N[C@@H]5CCN(c6nc(NCC(c7ccccc7)c7ccccc7)c7ncn([C@@H]8O[C@H](C(=O)NCC)[C@@H](O)[C@H]8O)c7n6)C5)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C61H70N16O9/c1-3-62-55(82)49-45(78)47(80)57(85-49)76-33-66-43-51(64-29-41(35-17-9-5-10-18-35)36-19-11-6-12-20-36)70-59(72-53(43)76)74-27-25-39(31-74)68-61(84)69-40-26-28-75(32-40)60-71-52(65-30-42(37-21-13-7-14-22-37)38-23-15-8-16-24-38)44-54(73-60)77(34-67-44)58-48(81)46(79)50(86-58)56(83)63-4-2/h5-24,33-34,39-42,45-50,57-58,78-81H,3-4,25-32H2,1-2H3,(H,62,82)(H,63,83)(H,64,70,72)(H,65,71,73)(H2,68,69,84)/t39-,40-,45+,46+,47-,48-,49+,50+,57-,58-/m1/s1
InChIKeyHQUJPXJOGIIRFG-HTUWCJPFSA-N
MW1171.33 g/mol
LogP3.12
Rot. Bonds20

About (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 59418845) has the molecular formula C61H70N16O9 and a molecular weight of 1171.33 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID59418845
Molecular FormulaC61H70N16O9
Molecular Weight1171.33 g/mol
Exact Mass1170.55
IUPAC Name(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)N[C@@H]5CCN(c6nc(NCC(c7ccccc7)c7ccccc7)c7ncn([C@@H]8O[C@H](C(=O)NCC)[C@@H](O)[C@H]8O)c7n6)C5)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C61H70N16O9/c1-3-62-55(82)49-45(78)47(80)57(85-49)76-33-66-43-51(64-29-41(35-17-9-5-10-18-35)36-19-11-6-12-20-36)70-59(72-53(43)76)74-27-25-39(31-74)68-61(84)69-40-26-28-75(32-40)60-71-52(65-30-42(37-21-13-7-14-22-37)38-23-15-8-16-24-38)44-54(73-60)77(34-67-44)58-48(81)46(79)50(86-58)56(83)63-4-2/h5-24,33-34,39-42,45-50,57-58,78-81H,3-4,25-32H2,1-2H3,(H,62,82)(H,63,83)(H,64,70,72)(H,65,71,73)(H2,68,69,84)/t39-,40-,45+,46+,47-,48-,49+,50+,57-,58-/m1/s1
InChIKeyHQUJPXJOGIIRFG-HTUWCJPFSA-N
XLogP3.12
TPSA316.45 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.33
LogP ≤ 53.12
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

Analyze (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 59418845) is (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)N[C@@H]5CCN(c6nc(NCC(c7ccccc7)c7ccccc7)c7ncn([C@@H]8O[C@H](C(=O)NCC)[C@@H](O)[C@H]8O)c7n6)C5)C4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is HQUJPXJOGIIRFG-HTUWCJPFSA-N. The full InChI is InChI=1S/C61H70N16O9/c1-3-62-55(82)49-45(78)47(80)57(85-49)76-33-66-43-51(64-29-41(35-17-9-5-10-18-35)36-19-11-6-12-20-36)70-59(72-53(43)76)74-27-25-39(31-74)68-61(84)69-40-26-28-75(32-40)60-71-52(65-30-42(37-21-13-7-14-22-37)38-23-15-8-16-24-38)44-54(73-60)77(34-67-44)58-48(81)46(79)50(86-58)56(83)63-4-2/h5-24,33-34,39-42,45-50,57-58,78-81H,3-4,25-32H2,1-2H3,(H,62,82)(H,63,83)(H,64,70,72)(H,65,71,73)(H2,68,69,84)/t39-,40-,45+,46+,47-,48-,49+,50+,57-,58-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 1171.33 g/mol, XLogP of 3.12, 20 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 59418845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).