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

C20H23FN4O7 — CID 142471598

IUPAC[(2R,3R,4S,5R)-3,5-diacetyloxy-6-amino-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(N)[C@H](OC(C)=O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1OC(C)=O
InChIInChI=1S/C20H23FN4O7/c1-10(26)29-9-16-18(30-11(2)27)17(19(20(22)32-16)31-12(3)28)25-8-15(23-24-25)13-5-4-6-14(21)7-13/h4-8,16-20H,9,22H2,1-3H3/t16-,17+,18+,19-,20?/m1/s1
InChIKeyISFJEQZAGFTZJK-IBBQXXDQSA-N
MW450.42 g/mol
LogP0.74
Rot. Bonds6

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

[(2R,3R,4S,5R)-3,5-diacetyloxy-6-amino-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 142471598) has the molecular formula C20H23FN4O7 and a molecular weight of 450.42 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,5-diacetyloxy-6-amino-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,5-diacetyloxy-6-amino-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
PubChem CID142471598
Molecular FormulaC20H23FN4O7
Molecular Weight450.42 g/mol
Exact Mass450.16
IUPAC Name[(2R,3R,4S,5R)-3,5-diacetyloxy-6-amino-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(N)[C@H](OC(C)=O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1OC(C)=O
InChIInChI=1S/C20H23FN4O7/c1-10(26)29-9-16-18(30-11(2)27)17(19(20(22)32-16)31-12(3)28)25-8-15(23-24-25)13-5-4-6-14(21)7-13/h4-8,16-20H,9,22H2,1-3H3/t16-,17+,18+,19-,20?/m1/s1
InChIKeyISFJEQZAGFTZJK-IBBQXXDQSA-N
XLogP0.74
TPSA144.86 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.42
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(3R,4S,6S)-5-acetyloxy-6-[(2S,3R,5R)-5-acetyloxy-6-(acetyloxymethyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]selanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-3-methyloxan-2-yl]methyl acetate
CID 158472746
[(3R,4S,6S)-3,5-diacetyloxy-6-chloro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 140821008
[(2R,3R,4R,5R,6R)-3-acetyloxy-6-bromo-5-hydroxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 138516424
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]methyl acetate
CID 71623852
[(3R,4R,6S)-3,6-diacetyloxy-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 158212195
[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-[4-(3-hydroxyphenyl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 156654215
[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-5-[4-(3-chlorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 156654212
ethyl 2-[5-acetyloxy-6-(acetyloxymethyl)-2-bromo-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetate
CID 166803606
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-bromophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 177437028
[(3R,5S,6R)-3-acetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 167603645
[(3R,4S,6R)-3,5-diacetyloxy-6-(3,3-difluorocyclohexyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 122468066
[(3R,6R)-3,5-diacetyloxy-6-[(2-nitro-4-pyridinyl)sulfanyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 145128996

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,5-diacetyloxy-6-amino-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-3,5-diacetyloxy-6-amino-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate (CID 142471598) is [(2R,3R,4S,5R)-3,5-diacetyloxy-6-amino-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,5-diacetyloxy-6-amino-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-3,5-diacetyloxy-6-amino-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(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)-3,5-diacetyloxy-6-amino-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The InChIKey is ISFJEQZAGFTZJK-IBBQXXDQSA-N. The full InChI is InChI=1S/C20H23FN4O7/c1-10(26)29-9-16-18(30-11(2)27)17(19(20(22)32-16)31-12(3)28)25-8-15(23-24-25)13-5-4-6-14(21)7-13/h4-8,16-20H,9,22H2,1-3H3/t16-,17+,18+,19-,20?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,5-diacetyloxy-6-amino-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-3,5-diacetyloxy-6-amino-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 450.42 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,5-diacetyloxy-6-amino-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 142471598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).