[(3R,5S,6S)-4-acetyloxy-2-(azidomethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate

C18H19F3N4O6S — CID 122579615

IUPAC[(3R,5S,6S)-4-acetyloxy-2-(azidomethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
SMILESCC(=O)OC1[C@H](OC(C)=O)C(CN=[N+]=[N-])O[C@@H](Sc2ccccc2)[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C18H19F3N4O6S/c1-9(26)29-14-12(8-23-25-22)31-16(32-11-6-4-3-5-7-11)13(15(14)30-10(2)27)24-17(28)18(19,20)21/h3-7,12-16H,8H2,1-2H3,(H,24,28)/t12?,13-,14+,15?,16-/m0/s1
InChIKeyIUAHNKCORPDCFI-BJWPUDQFSA-N
MW476.43 g/mol
LogP2.72
Rot. Bonds7

About [(3R,5S,6S)-4-acetyloxy-2-(azidomethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate

[(3R,5S,6S)-4-acetyloxy-2-(azidomethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate (PubChem CID 122579615) has the molecular formula C18H19F3N4O6S and a molecular weight of 476.43 g/mol. Its IUPAC name is [(3R,5S,6S)-4-acetyloxy-2-(azidomethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S,6S)-4-acetyloxy-2-(azidomethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
PubChem CID122579615
Molecular FormulaC18H19F3N4O6S
Molecular Weight476.43 g/mol
Exact Mass476.10
IUPAC Name[(3R,5S,6S)-4-acetyloxy-2-(azidomethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
SMILESCC(=O)OC1[C@H](OC(C)=O)C(CN=[N+]=[N-])O[C@@H](Sc2ccccc2)[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C18H19F3N4O6S/c1-9(26)29-14-12(8-23-25-22)31-16(32-11-6-4-3-5-7-11)13(15(14)30-10(2)27)24-17(28)18(19,20)21/h3-7,12-16H,8H2,1-2H3,(H,24,28)/t12?,13-,14+,15?,16-/m0/s1
InChIKeyIUAHNKCORPDCFI-BJWPUDQFSA-N
XLogP2.72
TPSA139.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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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Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6S)-4-acetyloxy-2-(azidomethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
The IUPAC name of [(3R,5S,6S)-4-acetyloxy-2-(azidomethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate (CID 122579615) is [(3R,5S,6S)-4-acetyloxy-2-(azidomethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate.
What is the SMILES notation for [(3R,5S,6S)-4-acetyloxy-2-(azidomethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
The canonical SMILES for [(3R,5S,6S)-4-acetyloxy-2-(azidomethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate is CC(=O)OC1[C@H](OC(C)=O)C(CN=[N+]=[N-])O[C@@H](Sc2ccccc2)[C@H]1NC(=O)C(F)(F)F.
What is the InChIKey of [(3R,5S,6S)-4-acetyloxy-2-(azidomethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
The InChIKey is IUAHNKCORPDCFI-BJWPUDQFSA-N. The full InChI is InChI=1S/C18H19F3N4O6S/c1-9(26)29-14-12(8-23-25-22)31-16(32-11-6-4-3-5-7-11)13(15(14)30-10(2)27)24-17(28)18(19,20)21/h3-7,12-16H,8H2,1-2H3,(H,24,28)/t12?,13-,14+,15?,16-/m0/s1.
What are the key properties of [(3R,5S,6S)-4-acetyloxy-2-(azidomethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
[(3R,5S,6S)-4-acetyloxy-2-(azidomethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate has a molecular weight of 476.43 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,6S)-4-acetyloxy-2-(azidomethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate is sourced from PubChem (CID 122579615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).