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

C18H23NO7Se — CID 157469486

IUPAC2-[4-oxo-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentyl]-1,2-benzoselenazol-3-one
SMILESO=C(CCCn1[se]c2ccccc2c1=O)C[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C18H23NO7Se/c20-9-13-16(23)17(24)15(22)12(26-13)8-10(21)4-3-7-19-18(25)11-5-1-2-6-14(11)27-19/h1-2,5-6,12-13,15-17,20,22-24H,3-4,7-9H2/t12-,13?,15?,16-,17+/m0/s1
InChIKeyBUVZIIBQQLTSAC-GKWNCVOWSA-N
MW444.34 g/mol
LogP-1.36
Rot. Bonds7

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

2-[4-oxo-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentyl]-1,2-benzoselenazol-3-one (PubChem CID 157469486) has the molecular formula C18H23NO7Se and a molecular weight of 444.34 g/mol. Its IUPAC name is 2-[4-oxo-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentyl]-1,2-benzoselenazol-3-one.

Molecular Properties

Compound Name2-[4-oxo-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentyl]-1,2-benzoselenazol-3-one
PubChem CID157469486
Molecular FormulaC18H23NO7Se
Molecular Weight444.34 g/mol
Exact Mass445.06
IUPAC Name2-[4-oxo-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentyl]-1,2-benzoselenazol-3-one
SMILESO=C(CCCn1[se]c2ccccc2c1=O)C[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C18H23NO7Se/c20-9-13-16(23)17(24)15(22)12(26-13)8-10(21)4-3-7-19-18(25)11-5-1-2-6-14(11)27-19/h1-2,5-6,12-13,15-17,20,22-24H,3-4,7-9H2/t12-,13?,15?,16-,17+/m0/s1
InChIKeyBUVZIIBQQLTSAC-GKWNCVOWSA-N
XLogP-1.36
TPSA129.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.34
LogP ≤ 5-1.36
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-[4-oxo-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentyl]-1,2-benzoselenazol-3-one?
The IUPAC name of 2-[4-oxo-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentyl]-1,2-benzoselenazol-3-one (CID 157469486) is 2-[4-oxo-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentyl]-1,2-benzoselenazol-3-one.
What is the SMILES notation for 2-[4-oxo-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentyl]-1,2-benzoselenazol-3-one?
The canonical SMILES for 2-[4-oxo-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentyl]-1,2-benzoselenazol-3-one is O=C(CCCn1[se]c2ccccc2c1=O)C[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O.
What is the InChIKey of 2-[4-oxo-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentyl]-1,2-benzoselenazol-3-one?
The InChIKey is BUVZIIBQQLTSAC-GKWNCVOWSA-N. The full InChI is InChI=1S/C18H23NO7Se/c20-9-13-16(23)17(24)15(22)12(26-13)8-10(21)4-3-7-19-18(25)11-5-1-2-6-14(11)27-19/h1-2,5-6,12-13,15-17,20,22-24H,3-4,7-9H2/t12-,13?,15?,16-,17+/m0/s1.
What are the key properties of 2-[4-oxo-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentyl]-1,2-benzoselenazol-3-one?
2-[4-oxo-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentyl]-1,2-benzoselenazol-3-one has a molecular weight of 444.34 g/mol, XLogP of -1.36, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentyl]-1,2-benzoselenazol-3-one is sourced from PubChem (CID 157469486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).