2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1,2-benzoselenazol-3-one

C19H25NO11Se — CID 57327840

IUPAC2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1,2-benzoselenazol-3-one
SMILESO=c1c2ccccc2[se]n1[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H25NO11Se/c21-5-8-11(23)12(24)15(27)19(30-8)31-16-9(6-22)29-18(14(26)13(16)25)20-17(28)7-3-1-2-4-10(7)32-20/h1-4,8-9,11-16,18-19,21-27H,5-6H2/t8-,9-,11-,12+,13-,14-,15-,16-,18-,19+/m1/s1
InChIKeyVJTIVJAZWDYUIR-BEEYUCHNSA-N
MW522.37 g/mol
LogP-4.14
Rot. Bonds5

About 2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1,2-benzoselenazol-3-one

2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1,2-benzoselenazol-3-one (PubChem CID 57327840) has the molecular formula C19H25NO11Se and a molecular weight of 522.37 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1,2-benzoselenazol-3-one.

Molecular Properties

Compound Name2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1,2-benzoselenazol-3-one
PubChem CID57327840
Molecular FormulaC19H25NO11Se
Molecular Weight522.37 g/mol
Exact Mass523.06
IUPAC Name2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1,2-benzoselenazol-3-one
SMILESO=c1c2ccccc2[se]n1[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H25NO11Se/c21-5-8-11(23)12(24)15(27)19(30-8)31-16-9(6-22)29-18(14(26)13(16)25)20-17(28)7-3-1-2-4-10(7)32-20/h1-4,8-9,11-16,18-19,21-27H,5-6H2/t8-,9-,11-,12+,13-,14-,15-,16-,18-,19+/m1/s1
InChIKeyVJTIVJAZWDYUIR-BEEYUCHNSA-N
XLogP-4.14
TPSA191.30 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500522.37
LogP ≤ 5-4.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1,2-benzoselenazol-3-one?
The IUPAC name of 2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1,2-benzoselenazol-3-one (CID 57327840) is 2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1,2-benzoselenazol-3-one.
What is the SMILES notation for 2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1,2-benzoselenazol-3-one?
The canonical SMILES for 2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1,2-benzoselenazol-3-one is O=c1c2ccccc2[se]n1[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.
What is the InChIKey of 2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1,2-benzoselenazol-3-one?
The InChIKey is VJTIVJAZWDYUIR-BEEYUCHNSA-N. The full InChI is InChI=1S/C19H25NO11Se/c21-5-8-11(23)12(24)15(27)19(30-8)31-16-9(6-22)29-18(14(26)13(16)25)20-17(28)7-3-1-2-4-10(7)32-20/h1-4,8-9,11-16,18-19,21-27H,5-6H2/t8-,9-,11-,12+,13-,14-,15-,16-,18-,19+/m1/s1.
What are the key properties of 2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1,2-benzoselenazol-3-one?
2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1,2-benzoselenazol-3-one has a molecular weight of 522.37 g/mol, XLogP of -4.14, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1,2-benzoselenazol-3-one is sourced from PubChem (CID 57327840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).