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N,N-diethylethanamine;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(4Z)-3-methyl-2-oxo-4-[[3-(trifluoromethyl)phenyl]methoxyimino]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

PubChem CID
166628146
Structure
N,N-diethylethanamine;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(4Z)-3-methyl-2-oxo-4-[[3-(trifluoromethyl)phenyl]methoxyimino]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid_small.png
Molecular Formula
Synonyms
  • CHEMBL5081604
  • BDBM50583388
Molecular Weight
791.7 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Parent Compound
Dates
  • Create:
    2023-03-02
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N,N-diethylethanamine;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(4Z)-3-methyl-2-oxo-4-[[3-(trifluoromethyl)phenyl]methoxyimino]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible, mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N,N-diethylethanamine;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(4Z)-3-methyl-2-oxo-4-[[3-(trifluoromethyl)phenyl]methoxyimino]pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C19H24F3N3O11P2.2C6H15N/c1-24-14(23-34-8-11-3-2-4-12(7-11)19(20,21)22)5-6-25(18(24)28)17-16(27)15(26)13(36-17)9-35-38(32,33)10-37(29,30)31;2*1-4-7(5-2)6-3/h2-7,13,15-17,26-27H,8-10H2,1H3,(H,32,33)(H2,29,30,31);2*4-6H2,1-3H3/b23-14-;;/t13-,15-,16-,17-;;/m1../s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

BROMIBFBDXSYHL-MLAUIRKVSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCN(CC)CC.CCN(CC)CC.CN1/C(=N\OCC2=CC(=CC=C2)C(F)(F)F)/C=CN(C1=O)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C31H54F3N5O11P2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
791.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
17
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
15
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
791.32471604 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
791.32471604 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
205 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
52
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1050
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
4
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Biological Test Results

5.1 BioAssay Results

6 Classification

6.1 ChEMBL Target Tree

6.2 PFAS and Fluorinated Organic Compounds in PubChem

7 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. PubChem
CONTENTS