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

C13H15NO6Se — CID 57327839

IUPAC2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-benzoselenazol-3-one
SMILESO=c1c2ccccc2[se]n1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H15NO6Se/c15-5-7-9(16)10(17)11(18)13(20-7)14-12(19)6-3-1-2-4-8(6)21-14/h1-4,7,9-11,13,15-18H,5H2/t7-,9+,10+,11-,13-/m1/s1
InChIKeyMMWJFDUOALSGTB-GWPLPQDCSA-N
MW360.22 g/mol
LogP-1.97
Rot. Bonds2

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

2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-benzoselenazol-3-one (PubChem CID 57327839) has the molecular formula C13H15NO6Se and a molecular weight of 360.22 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-benzoselenazol-3-one.

Molecular Properties

Compound Name2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-benzoselenazol-3-one
PubChem CID57327839
Molecular FormulaC13H15NO6Se
Molecular Weight360.22 g/mol
Exact Mass361.01
IUPAC Name2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-benzoselenazol-3-one
SMILESO=c1c2ccccc2[se]n1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H15NO6Se/c15-5-7-9(16)10(17)11(18)13(20-7)14-12(19)6-3-1-2-4-8(6)21-14/h1-4,7,9-11,13,15-18H,5H2/t7-,9+,10+,11-,13-/m1/s1
InChIKeyMMWJFDUOALSGTB-GWPLPQDCSA-N
XLogP-1.97
TPSA112.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 5-1.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-benzoselenazol-3-one?
The IUPAC name of 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-benzoselenazol-3-one (CID 57327839) is 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-benzoselenazol-3-one.
What is the SMILES notation for 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-benzoselenazol-3-one?
The canonical SMILES for 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-benzoselenazol-3-one is O=c1c2ccccc2[se]n1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-benzoselenazol-3-one?
The InChIKey is MMWJFDUOALSGTB-GWPLPQDCSA-N. The full InChI is InChI=1S/C13H15NO6Se/c15-5-7-9(16)10(17)11(18)13(20-7)14-12(19)6-3-1-2-4-8(6)21-14/h1-4,7,9-11,13,15-18H,5H2/t7-,9+,10+,11-,13-/m1/s1.
What are the key properties of 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-benzoselenazol-3-one?
2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-benzoselenazol-3-one has a molecular weight of 360.22 g/mol, XLogP of -1.97, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-benzoselenazol-3-one is sourced from PubChem (CID 57327839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).