(2R,3S,4R,5S,6R)-5-azido-2-(hydroxymethyl)-6-phenylselanyloxane-3,4-diol

C12H15N3O4Se — CID 167993277

IUPAC(2R,3S,4R,5S,6R)-5-azido-2-(hydroxymethyl)-6-phenylselanyloxane-3,4-diol
SMILES[N-]=[N+]=N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1[Se]c1ccccc1
InChIInChI=1S/C12H15N3O4Se/c13-15-14-9-11(18)10(17)8(6-16)19-12(9)20-7-4-2-1-3-5-7/h1-5,8-12,16-18H,6H2/t8-,9+,10-,11-,12-/m1/s1
InChIKeyBVCCVYTUANZCSY-IYKVGLELSA-N
MW344.23 g/mol
LogP-0.87
Rot. Bonds4

About (2R,3S,4R,5S,6R)-5-azido-2-(hydroxymethyl)-6-phenylselanyloxane-3,4-diol

(2R,3S,4R,5S,6R)-5-azido-2-(hydroxymethyl)-6-phenylselanyloxane-3,4-diol (PubChem CID 167993277) has the molecular formula C12H15N3O4Se and a molecular weight of 344.23 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R)-5-azido-2-(hydroxymethyl)-6-phenylselanyloxane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6R)-5-azido-2-(hydroxymethyl)-6-phenylselanyloxane-3,4-diol
PubChem CID167993277
Molecular FormulaC12H15N3O4Se
Molecular Weight344.23 g/mol
Exact Mass345.02
IUPAC Name(2R,3S,4R,5S,6R)-5-azido-2-(hydroxymethyl)-6-phenylselanyloxane-3,4-diol
SMILES[N-]=[N+]=N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1[Se]c1ccccc1
InChIInChI=1S/C12H15N3O4Se/c13-15-14-9-11(18)10(17)8(6-16)19-12(9)20-7-4-2-1-3-5-7/h1-5,8-12,16-18H,6H2/t8-,9+,10-,11-,12-/m1/s1
InChIKeyBVCCVYTUANZCSY-IYKVGLELSA-N
XLogP-0.87
TPSA118.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
(2R,3S,4R,5R,6S)-5-azido-3,4-dimethoxy-2-(methoxymethyl)-6-phenylselanyloxane
CID 134895099
(4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 134814349
[(2R,3S,4S,5S,6R)-3,4-diacetyloxy-5-azido-6-phenylselanyloxan-2-yl]methyl acetate
CID 101651948
Phenyl 2-azido-2-deoxy-1-seleno-alpha-D-galactopyranoside
CID 10246874
Phenyl seleno-2-azido-3,4,6-tri-O-acetyl-alpha-D-galactopyranoside
CID 10939616
(2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 11266468
[(2S,3S,4S,5S,6S)-3,4-diacetyloxy-5-azido-6-phenylselanyloxan-2-yl]methyl acetate
CID 11784679
(2R,3S,4R,5R)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 15343435
5-Azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 23115755

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6R)-5-azido-2-(hydroxymethyl)-6-phenylselanyloxane-3,4-diol?
The IUPAC name of (2R,3S,4R,5S,6R)-5-azido-2-(hydroxymethyl)-6-phenylselanyloxane-3,4-diol (CID 167993277) is (2R,3S,4R,5S,6R)-5-azido-2-(hydroxymethyl)-6-phenylselanyloxane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5S,6R)-5-azido-2-(hydroxymethyl)-6-phenylselanyloxane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5S,6R)-5-azido-2-(hydroxymethyl)-6-phenylselanyloxane-3,4-diol is [N-]=[N+]=N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1[Se]c1ccccc1.
What is the InChIKey of (2R,3S,4R,5S,6R)-5-azido-2-(hydroxymethyl)-6-phenylselanyloxane-3,4-diol?
The InChIKey is BVCCVYTUANZCSY-IYKVGLELSA-N. The full InChI is InChI=1S/C12H15N3O4Se/c13-15-14-9-11(18)10(17)8(6-16)19-12(9)20-7-4-2-1-3-5-7/h1-5,8-12,16-18H,6H2/t8-,9+,10-,11-,12-/m1/s1.
What are the key properties of (2R,3S,4R,5S,6R)-5-azido-2-(hydroxymethyl)-6-phenylselanyloxane-3,4-diol?
(2R,3S,4R,5S,6R)-5-azido-2-(hydroxymethyl)-6-phenylselanyloxane-3,4-diol has a molecular weight of 344.23 g/mol, XLogP of -0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6R)-5-azido-2-(hydroxymethyl)-6-phenylselanyloxane-3,4-diol is sourced from PubChem (CID 167993277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).