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

C38H39F3N10O8 — CID 66630366

IUPAC[2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)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)Nc5cccnc5)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C38H39F3N10O8/c39-38(40,41)35(57)59-18-29(54)47-27-14-28(32(56)31(27)55)51-19-44-30-33(43-16-26(20-3-7-24(52)8-4-20)21-5-9-25(53)10-6-21)48-36(49-34(30)51)50-13-11-23(17-50)46-37(58)45-22-2-1-12-42-15-22/h1-10,12,15,19,23,26-28,31-32,52-53,55-56H,11,13-14,16-18H2,(H,47,54)(H,43,48,49)(H2,45,46,58)/t23-,27+,28-,31-,32+/m1/s1
InChIKeyZOQHMOVQBQXCCO-ZLQSXGATSA-N
MW820.79 g/mol
LogP2.53
Rot. Bonds12

About [2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)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-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 66630366) has the molecular formula C38H39F3N10O8 and a molecular weight of 820.79 g/mol. Its IUPAC name is [2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)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-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate
PubChem CID66630366
Molecular FormulaC38H39F3N10O8
Molecular Weight820.79 g/mol
Exact Mass820.29
IUPAC Name[2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)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)Nc5cccnc5)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C38H39F3N10O8/c39-38(40,41)35(57)59-18-29(54)47-27-14-28(32(56)31(27)55)51-19-44-30-33(43-16-26(20-3-7-24(52)8-4-20)21-5-9-25(53)10-6-21)48-36(49-34(30)51)50-13-11-23(17-50)46-37(58)45-22-2-1-12-42-15-22/h1-10,12,15,19,23,26-28,31-32,52-53,55-56H,11,13-14,16-18H2,(H,47,54)(H,43,48,49)(H2,45,46,58)/t23-,27+,28-,31-,32+/m1/s1
InChIKeyZOQHMOVQBQXCCO-ZLQSXGATSA-N
XLogP2.53
TPSA249.21 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.79
LogP ≤ 52.53
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-3-ylcarbamoylamino)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-3-ylcarbamoylamino)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-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate (CID 66630366) is [2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)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-3-ylcarbamoylamino)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-3-ylcarbamoylamino)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)Nc5cccnc5)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-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate?
The InChIKey is ZOQHMOVQBQXCCO-ZLQSXGATSA-N. The full InChI is InChI=1S/C38H39F3N10O8/c39-38(40,41)35(57)59-18-29(54)47-27-14-28(32(56)31(27)55)51-19-44-30-33(43-16-26(20-3-7-24(52)8-4-20)21-5-9-25(53)10-6-21)48-36(49-34(30)51)50-13-11-23(17-50)46-37(58)45-22-2-1-12-42-15-22/h1-10,12,15,19,23,26-28,31-32,52-53,55-56H,11,13-14,16-18H2,(H,47,54)(H,43,48,49)(H2,45,46,58)/t23-,27+,28-,31-,32+/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-3-ylcarbamoylamino)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-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 820.79 g/mol, XLogP of 2.53, 12 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-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66630366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).