[(3S,4R,5R)-5-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate

C42H44F3N13O8 — CID 87748062

IUPAC[(3S,4R,5R)-5-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
SMILESCCn1nnc([C@@]2(n3cnc4c(NCC(c5ccc(O)cc5)c5ccc(O)cc5)nc(N5CC[C@@H](NC(=O)c6ccc(N7CCOCC7)nc6)C5)nc43)OC[C@H](OC(=O)C(F)(F)F)[C@H]2O)n1
InChIInChI=1S/C42H44F3N13O8/c1-2-58-53-38(52-54-58)41(34(61)31(22-65-41)66-39(63)42(43,44)45)57-23-48-33-35(47-20-30(24-3-8-28(59)9-4-24)25-5-10-29(60)11-6-25)50-40(51-36(33)57)56-14-13-27(21-56)49-37(62)26-7-12-32(46-19-26)55-15-17-64-18-16-55/h3-12,19,23,27,30-31,34,59-61H,2,13-18,20-22H2,1H3,(H,49,62)(H,47,50,51)/t27-,31+,34-,41+/m1/s1
InChIKeyXETCDYIMFJQWPP-AWFWMTAZSA-N
MW915.89 g/mol
LogP2.29
Rot. Bonds13

About [(3S,4R,5R)-5-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate

[(3S,4R,5R)-5-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 87748062) has the molecular formula C42H44F3N13O8 and a molecular weight of 915.89 g/mol. Its IUPAC name is [(3S,4R,5R)-5-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3S,4R,5R)-5-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
PubChem CID87748062
Molecular FormulaC42H44F3N13O8
Molecular Weight915.89 g/mol
Exact Mass915.34
IUPAC Name[(3S,4R,5R)-5-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
SMILESCCn1nnc([C@@]2(n3cnc4c(NCC(c5ccc(O)cc5)c5ccc(O)cc5)nc(N5CC[C@@H](NC(=O)c6ccc(N7CCOCC7)nc6)C5)nc43)OC[C@H](OC(=O)C(F)(F)F)[C@H]2O)n1
InChIInChI=1S/C42H44F3N13O8/c1-2-58-53-38(52-54-58)41(34(61)31(22-65-41)66-39(63)42(43,44)45)57-23-48-33-35(47-20-30(24-3-8-28(59)9-4-24)25-5-10-29(60)11-6-25)50-40(51-36(33)57)56-14-13-27(21-56)49-37(62)26-7-12-32(46-19-26)55-15-17-64-18-16-55/h3-12,19,23,27,30-31,34,59-61H,2,13-18,20-22H2,1H3,(H,49,62)(H,47,50,51)/t27-,31+,34-,41+/m1/s1
InChIKeyXETCDYIMFJQWPP-AWFWMTAZSA-N
XLogP2.29
TPSA253.15 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.89
LogP ≤ 52.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Analyze [(3S,4R,5R)-5-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-5-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3S,4R,5R)-5-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate (CID 87748062) is [(3S,4R,5R)-5-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3S,4R,5R)-5-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3S,4R,5R)-5-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate is CCn1nnc([C@@]2(n3cnc4c(NCC(c5ccc(O)cc5)c5ccc(O)cc5)nc(N5CC[C@@H](NC(=O)c6ccc(N7CCOCC7)nc6)C5)nc43)OC[C@H](OC(=O)C(F)(F)F)[C@H]2O)n1.
What is the InChIKey of [(3S,4R,5R)-5-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is XETCDYIMFJQWPP-AWFWMTAZSA-N. The full InChI is InChI=1S/C42H44F3N13O8/c1-2-58-53-38(52-54-58)41(34(61)31(22-65-41)66-39(63)42(43,44)45)57-23-48-33-35(47-20-30(24-3-8-28(59)9-4-24)25-5-10-29(60)11-6-25)50-40(51-36(33)57)56-14-13-27(21-56)49-37(62)26-7-12-32(46-19-26)55-15-17-64-18-16-55/h3-12,19,23,27,30-31,34,59-61H,2,13-18,20-22H2,1H3,(H,49,62)(H,47,50,51)/t27-,31+,34-,41+/m1/s1.
What are the key properties of [(3S,4R,5R)-5-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate?
[(3S,4R,5R)-5-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 915.89 g/mol, XLogP of 2.29, 13 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-5-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87748062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).