[2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate

C39H41F3N10O8 — CID 66631368

IUPAC[2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESO=C(COC(=O)C(F)(F)F)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccc(O)cc4)c4ccc(O)cc4)nc(N4CC[C@@H](NC(=O)NCc5ccccn5)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C39H41F3N10O8/c40-39(41,42)36(58)60-19-30(55)48-28-15-29(33(57)32(28)56)52-20-46-31-34(44-17-27(21-4-8-25(53)9-5-21)22-6-10-26(54)11-7-22)49-37(50-35(31)52)51-14-12-24(18-51)47-38(59)45-16-23-3-1-2-13-43-23/h1-11,13,20,24,27-29,32-33,53-54,56-57H,12,14-19H2,(H,48,55)(H,44,49,50)(H2,45,47,59)/t24-,28+,29-,32-,33+/m1/s1
InChIKeyFLCJUYZOTBWJMQ-GSYWMLTOSA-N
MW834.81 g/mol
LogP2.21
Rot. Bonds13

About [2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate

[2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 66631368) has the molecular formula C39H41F3N10O8 and a molecular weight of 834.81 g/mol. Its IUPAC name is [2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate
PubChem CID66631368
Molecular FormulaC39H41F3N10O8
Molecular Weight834.81 g/mol
Exact Mass834.31
IUPAC Name[2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESO=C(COC(=O)C(F)(F)F)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccc(O)cc4)c4ccc(O)cc4)nc(N4CC[C@@H](NC(=O)NCc5ccccn5)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C39H41F3N10O8/c40-39(41,42)36(58)60-19-30(55)48-28-15-29(33(57)32(28)56)52-20-46-31-34(44-17-27(21-4-8-25(53)9-5-21)22-6-10-26(54)11-7-22)49-37(50-35(31)52)51-14-12-24(18-51)47-38(59)45-16-23-3-1-2-13-43-23/h1-11,13,20,24,27-29,32-33,53-54,56-57H,12,14-19H2,(H,48,55)(H,44,49,50)(H2,45,47,59)/t24-,28+,29-,32-,33+/m1/s1
InChIKeyFLCJUYZOTBWJMQ-GSYWMLTOSA-N
XLogP2.21
TPSA249.21 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.81
LogP ≤ 52.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze [2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate (CID 66631368) is [2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate is O=C(COC(=O)C(F)(F)F)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccc(O)cc4)c4ccc(O)cc4)nc(N4CC[C@@H](NC(=O)NCc5ccccn5)C4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate?
The InChIKey is FLCJUYZOTBWJMQ-GSYWMLTOSA-N. The full InChI is InChI=1S/C39H41F3N10O8/c40-39(41,42)36(58)60-19-30(55)48-28-15-29(33(57)32(28)56)52-20-46-31-34(44-17-27(21-4-8-25(53)9-5-21)22-6-10-26(54)11-7-22)49-37(50-35(31)52)51-14-12-24(18-51)47-38(59)45-16-23-3-1-2-13-43-23/h1-11,13,20,24,27-29,32-33,53-54,56-57H,12,14-19H2,(H,48,55)(H,44,49,50)(H2,45,47,59)/t24-,28+,29-,32-,33+/m1/s1.
What are the key properties of [2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate?
[2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 834.81 g/mol, XLogP of 2.21, 13 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66631368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).