(2R,3R,4R,5S)-2-[2-[2-[2-[2-[4-[[2-amino-3-[[1-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol

C47H71F6N13O16 — CID 165180140

IUPAC(2R,3R,4R,5S)-2-[2-[2-[2-[2-[4-[[2-amino-3-[[1-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESNC(COCc1cn(CCOCCOCCOCCOC[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1)COCc1cn(CCOCCOCCOCCOC[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1
InChIInChI=1S/C47H71F6N13O16/c48-46(49,50)38-1-3-55-44(59-38)57-34-27-81-36(42(69)40(34)67)29-77-19-17-75-15-13-73-11-9-71-7-5-65-21-32(61-63-65)25-79-23-31(54)24-80-26-33-22-66(64-62-33)6-8-72-10-12-74-14-16-76-18-20-78-30-37-43(70)41(68)35(28-82-37)58-45-56-4-2-39(60-45)47(51,52)53/h1-4,21-22,31,34-37,40-43,67-70H,5-20,23-30,54H2,(H,55,57,59)(H,56,58,60)/t34-,35-,36+,37+,40+,41+,42-,43-/m0/s1
InChIKeyAELVKDORVSQKPI-UTROJIPASA-N
MW1188.15 g/mol
LogP-1.12
Rot. Bonds40

About (2R,3R,4R,5S)-2-[2-[2-[2-[2-[4-[[2-amino-3-[[1-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-[2-[2-[2-[2-[4-[[2-amino-3-[[1-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (PubChem CID 165180140) has the molecular formula C47H71F6N13O16 and a molecular weight of 1188.15 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[2-[2-[2-[2-[4-[[2-amino-3-[[1-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[2-[2-[2-[2-[4-[[2-amino-3-[[1-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
PubChem CID165180140
Molecular FormulaC47H71F6N13O16
Molecular Weight1188.15 g/mol
Exact Mass1187.50
IUPAC Name(2R,3R,4R,5S)-2-[2-[2-[2-[2-[4-[[2-amino-3-[[1-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESNC(COCc1cn(CCOCCOCCOCCOC[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1)COCc1cn(CCOCCOCCOCCOC[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1
InChIInChI=1S/C47H71F6N13O16/c48-46(49,50)38-1-3-55-44(59-38)57-34-27-81-36(42(69)40(34)67)29-77-19-17-75-15-13-73-11-9-71-7-5-65-21-32(61-63-65)25-79-23-31(54)24-80-26-33-22-66(64-62-33)6-8-72-10-12-74-14-16-76-18-20-78-30-37-43(70)41(68)35(28-82-37)58-45-56-4-2-39(60-45)47(51,52)53/h1-4,21-22,31,34-37,40-43,67-70H,5-20,23-30,54H2,(H,55,57,59)(H,56,58,60)/t34-,35-,36+,37+,40+,41+,42-,43-/m0/s1
InChIKeyAELVKDORVSQKPI-UTROJIPASA-N
XLogP-1.12
TPSA354.74 Ų
H-Bond Donors7
H-Bond Acceptors29
Rotatable Bonds40
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001188.15
LogP ≤ 5-1.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,3R,4R,5S)-2-[2-[2-[2-[2-[4-[[2-amino-3-[[1-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[2-[2-[2-[2-[4-[[2-amino-3-[[1-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-[2-[2-[2-[2-[4-[[2-amino-3-[[1-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (CID 165180140) is (2R,3R,4R,5S)-2-[2-[2-[2-[2-[4-[[2-amino-3-[[1-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[2-[2-[2-[2-[4-[[2-amino-3-[[1-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[2-[2-[2-[2-[4-[[2-amino-3-[[1-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is NC(COCc1cn(CCOCCOCCOCCOC[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1)COCc1cn(CCOCCOCCOCCOC[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1.
What is the InChIKey of (2R,3R,4R,5S)-2-[2-[2-[2-[2-[4-[[2-amino-3-[[1-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The InChIKey is AELVKDORVSQKPI-UTROJIPASA-N. The full InChI is InChI=1S/C47H71F6N13O16/c48-46(49,50)38-1-3-55-44(59-38)57-34-27-81-36(42(69)40(34)67)29-77-19-17-75-15-13-73-11-9-71-7-5-65-21-32(61-63-65)25-79-23-31(54)24-80-26-33-22-66(64-62-33)6-8-72-10-12-74-14-16-76-18-20-78-30-37-43(70)41(68)35(28-82-37)58-45-56-4-2-39(60-45)47(51,52)53/h1-4,21-22,31,34-37,40-43,67-70H,5-20,23-30,54H2,(H,55,57,59)(H,56,58,60)/t34-,35-,36+,37+,40+,41+,42-,43-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[2-[2-[2-[2-[4-[[2-amino-3-[[1-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-[2-[2-[2-[2-[4-[[2-amino-3-[[1-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol has a molecular weight of 1188.15 g/mol, XLogP of -1.12, 40 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-[2-[2-[2-[2-[4-[[2-amino-3-[[1-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 165180140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).