[(3S,6R)-4-acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl] acetate

C16H19N3O5Se — CID 134864121

IUPAC[(3S,6R)-4-acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl] acetate
SMILESCC(=O)OC1C(N=[N+]=[N-])[C@@H]([Se]c2ccccc2)OC(C)[C@@H]1OC(C)=O
InChIInChI=1S/C16H19N3O5Se/c1-9-14(23-10(2)20)15(24-11(3)21)13(18-19-17)16(22-9)25-12-7-5-4-6-8-12/h4-9,13-16H,1-3H3/t9?,13?,14-,15?,16+/m0/s1
InChIKeyJJIMSBWPYSDNTP-MCNDVTJJSA-N
MW412.30 g/mol
LogP1.30
Rot. Bonds5

About [(3S,6R)-4-acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl] acetate

[(3S,6R)-4-acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl] acetate (PubChem CID 134864121) has the molecular formula C16H19N3O5Se and a molecular weight of 412.30 g/mol. Its IUPAC name is [(3S,6R)-4-acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,6R)-4-acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl] acetate
PubChem CID134864121
Molecular FormulaC16H19N3O5Se
Molecular Weight412.30 g/mol
Exact Mass413.05
IUPAC Name[(3S,6R)-4-acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl] acetate
SMILESCC(=O)OC1C(N=[N+]=[N-])[C@@H]([Se]c2ccccc2)OC(C)[C@@H]1OC(C)=O
InChIInChI=1S/C16H19N3O5Se/c1-9-14(23-10(2)20)15(24-11(3)21)13(18-19-17)16(22-9)25-12-7-5-4-6-8-12/h4-9,13-16H,1-3H3/t9?,13?,14-,15?,16+/m0/s1
InChIKeyJJIMSBWPYSDNTP-MCNDVTJJSA-N
XLogP1.30
TPSA110.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.30
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

phenyl 3,4,6-tri-O-acetyl-2-azido-2-deoxy-1-seleno-alpha-d-glucopyranoside
CID 101651949
(2R,3S,4R,5R,6R)-5-azido-3,4-dimethoxy-2-(methoxymethyl)-6-phenylselanyloxane
CID 10861980
phenyl 3,4,6-tri-O-acetyl-2-azido-2-deoxy-1-seleno-alpha-d-manno-pyranoside
CID 101651950
[(2S,3S,6S)-3,4,5-triacetyloxy-6-[(3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-phenylselanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 134837586
(2R,3S,4R,5R,6S)-5-azido-3,4-dimethoxy-2-(methoxymethyl)-6-phenylselanyloxane
CID 134895099
[(2S,3S,4S,5R,6S)-4-acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl] acetate
CID 101651944
[(2R,3S,4S,5S,6R)-3,4-diacetyloxy-5-azido-6-phenylselanyloxan-2-yl]methyl acetate
CID 101651948
Phenyl seleno-2-azido-3,4,6-tri-O-acetyl-alpha-D-galactopyranoside
CID 10939616
[(2S,3S,4S,5S,6S)-3,4-diacetyloxy-5-azido-6-phenylselanyloxan-2-yl]methyl acetate
CID 11784679
[(2R,3S,4R,5R)-4-acetyloxy-5-azido-2-methyl-6-phenylsulfanyloxan-3-yl] acetate
CID 21970484
phenyl 2-azido-3,4-di-O-acetyl-2,6-dideoxy-1-thio-L-galactopyranoside
CID 21970485
(3R,4R,6R)-5-azido-2-methyl-6-phenylselanyloxane-3,4-diol
CID 140927632

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-4-acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl] acetate?
The IUPAC name of [(3S,6R)-4-acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl] acetate (CID 134864121) is [(3S,6R)-4-acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl] acetate.
What is the SMILES notation for [(3S,6R)-4-acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl] acetate?
The canonical SMILES for [(3S,6R)-4-acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl] acetate is CC(=O)OC1C(N=[N+]=[N-])[C@@H]([Se]c2ccccc2)OC(C)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,6R)-4-acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl] acetate?
The InChIKey is JJIMSBWPYSDNTP-MCNDVTJJSA-N. The full InChI is InChI=1S/C16H19N3O5Se/c1-9-14(23-10(2)20)15(24-11(3)21)13(18-19-17)16(22-9)25-12-7-5-4-6-8-12/h4-9,13-16H,1-3H3/t9?,13?,14-,15?,16+/m0/s1.
What are the key properties of [(3S,6R)-4-acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl] acetate?
[(3S,6R)-4-acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl] acetate has a molecular weight of 412.30 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-4-acetyloxy-5-azido-2-methyl-6-phenylselanyloxan-3-yl] acetate is sourced from PubChem (CID 134864121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).