[(2R,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]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate

C42H44F3N13O8 — CID 87636207

IUPAC[(2R,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]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccc(O)cc5)c5ccc(O)cc5)nc(N5CC[C@@H](NC(=O)c6ccc(N7CCOCC7)nc6)C5)nc43)[C@H](O)[C@@H]2OC(=O)C(F)(F)F)n1
InChIInChI=1S/C42H44F3N13O8/c1-2-58-53-36(52-54-58)34-33(66-40(63)42(43,44)45)32(61)39(65-34)57-22-48-31-35(47-20-29(23-3-8-27(59)9-4-23)24-5-10-28(60)11-6-24)50-41(51-37(31)57)56-14-13-26(21-56)49-38(62)25-7-12-30(46-19-25)55-15-17-64-18-16-55/h3-12,19,22,26,29,32-34,39,59-61H,2,13-18,20-21H2,1H3,(H,49,62)(H,47,50,51)/t26-,32-,33+,34+,39-/m1/s1
InChIKeySFEFVLRMQCNJEL-TYRKSLDDSA-N
MW915.89 g/mol
LogP2.83
Rot. Bonds13

About [(2R,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]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate

[(2R,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]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 87636207) has the molecular formula C42H44F3N13O8 and a molecular weight of 915.89 g/mol. Its IUPAC name is [(2R,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]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R,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]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
PubChem CID87636207
Molecular FormulaC42H44F3N13O8
Molecular Weight915.89 g/mol
Exact Mass915.34
IUPAC Name[(2R,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]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccc(O)cc5)c5ccc(O)cc5)nc(N5CC[C@@H](NC(=O)c6ccc(N7CCOCC7)nc6)C5)nc43)[C@H](O)[C@@H]2OC(=O)C(F)(F)F)n1
InChIInChI=1S/C42H44F3N13O8/c1-2-58-53-36(52-54-58)34-33(66-40(63)42(43,44)45)32(61)39(65-34)57-22-48-31-35(47-20-29(23-3-8-27(59)9-4-23)24-5-10-28(60)11-6-24)50-41(51-37(31)57)56-14-13-26(21-56)49-38(62)25-7-12-30(46-19-25)55-15-17-64-18-16-55/h3-12,19,22,26,29,32-34,39,59-61H,2,13-18,20-21H2,1H3,(H,49,62)(H,47,50,51)/t26-,32-,33+,34+,39-/m1/s1
InChIKeySFEFVLRMQCNJEL-TYRKSLDDSA-N
XLogP2.83
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 ≤ 52.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Analyze [(2R,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]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,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]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2R,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]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate (CID 87636207) is [(2R,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]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R,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]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2R,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]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate is CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccc(O)cc5)c5ccc(O)cc5)nc(N5CC[C@@H](NC(=O)c6ccc(N7CCOCC7)nc6)C5)nc43)[C@H](O)[C@@H]2OC(=O)C(F)(F)F)n1.
What is the InChIKey of [(2R,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]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is SFEFVLRMQCNJEL-TYRKSLDDSA-N. The full InChI is InChI=1S/C42H44F3N13O8/c1-2-58-53-36(52-54-58)34-33(66-40(63)42(43,44)45)32(61)39(65-34)57-22-48-31-35(47-20-29(23-3-8-27(59)9-4-23)24-5-10-28(60)11-6-24)50-41(51-37(31)57)56-14-13-26(21-56)49-38(62)25-7-12-30(46-19-25)55-15-17-64-18-16-55/h3-12,19,22,26,29,32-34,39,59-61H,2,13-18,20-21H2,1H3,(H,49,62)(H,47,50,51)/t26-,32-,33+,34+,39-/m1/s1.
What are the key properties of [(2R,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]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate?
[(2R,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]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 915.89 g/mol, XLogP of 2.83, 13 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,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]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87636207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).