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

C15H19NO7Se — CID 57327765

IUPAC2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,2-benzoselenazol-3-one
SMILESO=c1c2ccccc2[se]n1CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H19NO7Se/c17-7-9-11(18)12(19)13(20)15(23-9)22-6-5-16-14(21)8-3-1-2-4-10(8)24-16/h1-4,9,11-13,15,17-20H,5-7H2/t9-,11-,12+,13-,15-/m1/s1
InChIKeyXEFWWWWIYVEPQG-VWKSAYTASA-N
MW404.28 g/mol
LogP-2.12
Rot. Bonds5

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

2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,2-benzoselenazol-3-one (PubChem CID 57327765) has the molecular formula C15H19NO7Se and a molecular weight of 404.28 g/mol. Its IUPAC name is 2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,2-benzoselenazol-3-one.

Molecular Properties

Compound Name2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,2-benzoselenazol-3-one
PubChem CID57327765
Molecular FormulaC15H19NO7Se
Molecular Weight404.28 g/mol
Exact Mass405.03
IUPAC Name2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,2-benzoselenazol-3-one
SMILESO=c1c2ccccc2[se]n1CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H19NO7Se/c17-7-9-11(18)12(19)13(20)15(23-9)22-6-5-16-14(21)8-3-1-2-4-10(8)24-16/h1-4,9,11-13,15,17-20H,5-7H2/t9-,11-,12+,13-,15-/m1/s1
InChIKeyXEFWWWWIYVEPQG-VWKSAYTASA-N
XLogP-2.12
TPSA121.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.28
LogP ≤ 5-2.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,2-benzoselenazol-3-one?
The IUPAC name of 2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,2-benzoselenazol-3-one (CID 57327765) is 2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,2-benzoselenazol-3-one.
What is the SMILES notation for 2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,2-benzoselenazol-3-one?
The canonical SMILES for 2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,2-benzoselenazol-3-one is O=c1c2ccccc2[se]n1CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,2-benzoselenazol-3-one?
The InChIKey is XEFWWWWIYVEPQG-VWKSAYTASA-N. The full InChI is InChI=1S/C15H19NO7Se/c17-7-9-11(18)12(19)13(20)15(23-9)22-6-5-16-14(21)8-3-1-2-4-10(8)24-16/h1-4,9,11-13,15,17-20H,5-7H2/t9-,11-,12+,13-,15-/m1/s1.
What are the key properties of 2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,2-benzoselenazol-3-one?
2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,2-benzoselenazol-3-one has a molecular weight of 404.28 g/mol, XLogP of -2.12, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,2-benzoselenazol-3-one is sourced from PubChem (CID 57327765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).