(2S,3R,4S,5S,6R)-2-[4-(2-aminoethyl)phenoxy]-6-(4-azidobutoxymethyl)oxane-3,4,5-triol;2,2,2-trifluoroacetic acid

C20H29F3N4O8 — CID 175903941

IUPAC(2S,3R,4S,5S,6R)-2-[4-(2-aminoethyl)phenoxy]-6-(4-azidobutoxymethyl)oxane-3,4,5-triol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[N-]=[N+]=NCCCCOC[C@H]1O[C@@H](Oc2ccc(CCN)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H28N4O6.C2HF3O2/c19-8-7-12-3-5-13(6-4-12)27-18-17(25)16(24)15(23)14(28-18)11-26-10-2-1-9-21-22-20;3-2(4,5)1(6)7/h3-6,14-18,23-25H,1-2,7-11,19H2;(H,6,7)/t14-,15-,16+,17-,18-;/m1./s1
InChIKeyGLBMBJBKHHBCMG-MFOMZMTJSA-N
MW510.47 g/mol
LogP1.11
Rot. Bonds11

About (2S,3R,4S,5S,6R)-2-[4-(2-aminoethyl)phenoxy]-6-(4-azidobutoxymethyl)oxane-3,4,5-triol;2,2,2-trifluoroacetic acid

(2S,3R,4S,5S,6R)-2-[4-(2-aminoethyl)phenoxy]-6-(4-azidobutoxymethyl)oxane-3,4,5-triol;2,2,2-trifluoroacetic acid (PubChem CID 175903941) has the molecular formula C20H29F3N4O8 and a molecular weight of 510.47 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[4-(2-aminoethyl)phenoxy]-6-(4-azidobutoxymethyl)oxane-3,4,5-triol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[4-(2-aminoethyl)phenoxy]-6-(4-azidobutoxymethyl)oxane-3,4,5-triol;2,2,2-trifluoroacetic acid
PubChem CID175903941
Molecular FormulaC20H29F3N4O8
Molecular Weight510.47 g/mol
Exact Mass510.19
IUPAC Name(2S,3R,4S,5S,6R)-2-[4-(2-aminoethyl)phenoxy]-6-(4-azidobutoxymethyl)oxane-3,4,5-triol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[N-]=[N+]=NCCCCOC[C@H]1O[C@@H](Oc2ccc(CCN)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H28N4O6.C2HF3O2/c19-8-7-12-3-5-13(6-4-12)27-18-17(25)16(24)15(23)14(28-18)11-26-10-2-1-9-21-22-20;3-2(4,5)1(6)7/h3-6,14-18,23-25H,1-2,7-11,19H2;(H,6,7)/t14-,15-,16+,17-,18-;/m1./s1
InChIKeyGLBMBJBKHHBCMG-MFOMZMTJSA-N
XLogP1.11
TPSA200.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.47
LogP ≤ 51.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(3R,6S)-6-[4-(2-azidoethyl)phenoxy]-5-butoxy-2-(butoxymethyl)oxane-3,4-diol
CID 118374881
3-[4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
CID 174028306
4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 51694320
2,2-difluoro-1-phenyl-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 156695091
(3R,4S,5S,6R)-2-(4-azidophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46905129
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-(4-propylphenoxy)oxane-3,4,5-triol
CID 124914124
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(nitrosomethyl)phenoxy]oxane-3,4,5-triol
CID 91934179
(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isothiocyanatophenoxy)oxane-3,4,5-triol
CID 126968673
(2S,3S,4S,5R)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66509217
[(3R,4S,6S)-5-acetyloxy-6-[4-(2-azidoethyl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 165035384
4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
CID 15178252
(3S,5S,6S)-2-(hydroxymethyl)-6-[4-(trifluoromethyl)phenoxy]oxane-3,4,5-triol
CID 118603267

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[4-(2-aminoethyl)phenoxy]-6-(4-azidobutoxymethyl)oxane-3,4,5-triol;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[4-(2-aminoethyl)phenoxy]-6-(4-azidobutoxymethyl)oxane-3,4,5-triol;2,2,2-trifluoroacetic acid (CID 175903941) is (2S,3R,4S,5S,6R)-2-[4-(2-aminoethyl)phenoxy]-6-(4-azidobutoxymethyl)oxane-3,4,5-triol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[4-(2-aminoethyl)phenoxy]-6-(4-azidobutoxymethyl)oxane-3,4,5-triol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[4-(2-aminoethyl)phenoxy]-6-(4-azidobutoxymethyl)oxane-3,4,5-triol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[N-]=[N+]=NCCCCOC[C@H]1O[C@@H](Oc2ccc(CCN)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[4-(2-aminoethyl)phenoxy]-6-(4-azidobutoxymethyl)oxane-3,4,5-triol;2,2,2-trifluoroacetic acid?
The InChIKey is GLBMBJBKHHBCMG-MFOMZMTJSA-N. The full InChI is InChI=1S/C18H28N4O6.C2HF3O2/c19-8-7-12-3-5-13(6-4-12)27-18-17(25)16(24)15(23)14(28-18)11-26-10-2-1-9-21-22-20;3-2(4,5)1(6)7/h3-6,14-18,23-25H,1-2,7-11,19H2;(H,6,7)/t14-,15-,16+,17-,18-;/m1./s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[4-(2-aminoethyl)phenoxy]-6-(4-azidobutoxymethyl)oxane-3,4,5-triol;2,2,2-trifluoroacetic acid?
(2S,3R,4S,5S,6R)-2-[4-(2-aminoethyl)phenoxy]-6-(4-azidobutoxymethyl)oxane-3,4,5-triol;2,2,2-trifluoroacetic acid has a molecular weight of 510.47 g/mol, XLogP of 1.11, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[4-(2-aminoethyl)phenoxy]-6-(4-azidobutoxymethyl)oxane-3,4,5-triol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175903941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).