[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-azido-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate

C20H21FN6O7 — CID 142471635

IUPAC[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-azido-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1OC(C)=O
InChIInChI=1S/C20H21FN6O7/c1-10(28)31-9-16-18(32-11(2)29)17(19(33-12(3)30)20(34-16)24-25-22)27-8-15(23-26-27)13-5-4-6-14(21)7-13/h4-8,16-20H,9H2,1-3H3/t16-,17+,18+,19-,20-/m1/s1
InChIKeyASLVQCXPDDJPOI-LCWAXJCOSA-N
MW476.42 g/mol
LogP2.09
Rot. Bonds7

About [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-azido-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-azido-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 142471635) has the molecular formula C20H21FN6O7 and a molecular weight of 476.42 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-azido-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-azido-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
PubChem CID142471635
Molecular FormulaC20H21FN6O7
Molecular Weight476.42 g/mol
Exact Mass476.15
IUPAC Name[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-azido-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1OC(C)=O
InChIInChI=1S/C20H21FN6O7/c1-10(28)31-9-16-18(32-11(2)29)17(19(33-12(3)30)20(34-16)24-25-22)27-8-15(23-26-27)13-5-4-6-14(21)7-13/h4-8,16-20H,9H2,1-3H3/t16-,17+,18+,19-,20-/m1/s1
InChIKeyASLVQCXPDDJPOI-LCWAXJCOSA-N
XLogP2.09
TPSA167.60 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.42
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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

1-beta-D-glucopyranosyl-4-phenyl-1H-1,2,3-triazole
CID 11565773
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(4-phenyltriazol-1-yl)tetrahydropyran-3,4,5-triol
CID 57397425
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 24823299
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 24823303
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 24823304
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,4,5-triol
CID 46893411
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[4-(4-methylphenyl)triazol-1-yl]methyl]oxane-3,4,5-triol
CID 57392121
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-(4-methylphenyl)triazol-1-yl]oxane-3,4,5-triol
CID 57397426
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(4-phenyltriazol-1-yl)methyl]oxane-3,4,5-triol
CID 57397427
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol
CID 57397428
[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl propanoate
CID 72792832
[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl butanoate
CID 72792833

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-azido-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-azido-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate (CID 142471635) is [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-azido-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-azido-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-azido-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-azido-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The InChIKey is ASLVQCXPDDJPOI-LCWAXJCOSA-N. The full InChI is InChI=1S/C20H21FN6O7/c1-10(28)31-9-16-18(32-11(2)29)17(19(33-12(3)30)20(34-16)24-25-22)27-8-15(23-26-27)13-5-4-6-14(21)7-13/h4-8,16-20H,9H2,1-3H3/t16-,17+,18+,19-,20-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-azido-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-azido-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 476.42 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-azido-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 142471635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).