N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(phenyldiselanyl)oxan-3-yl]acetamide

C14H19NO5Se2 — CID 134938326

IUPACN-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(phenyldiselanyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1[Se][Se]c1ccccc1
InChIInChI=1S/C14H19NO5Se2/c1-8(17)15-11-13(19)12(18)10(7-16)20-14(11)22-21-9-5-3-2-4-6-9/h2-6,10-14,16,18-19H,7H2,1H3,(H,15,17)/t10-,11-,12-,13-,14+/m1/s1
InChIKeyHBVNVHDXJBTPNX-KSTCHIGDSA-N
MW439.23 g/mol
LogP-2.42
Rot. Bonds5

About N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(phenyldiselanyl)oxan-3-yl]acetamide

N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(phenyldiselanyl)oxan-3-yl]acetamide (PubChem CID 134938326) has the molecular formula C14H19NO5Se2 and a molecular weight of 439.23 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(phenyldiselanyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(phenyldiselanyl)oxan-3-yl]acetamide
PubChem CID134938326
Molecular FormulaC14H19NO5Se2
Molecular Weight439.23 g/mol
Exact Mass440.96
IUPAC NameN-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(phenyldiselanyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1[Se][Se]c1ccccc1
InChIInChI=1S/C14H19NO5Se2/c1-8(17)15-11-13(19)12(18)10(7-16)20-14(11)22-21-9-5-3-2-4-6-9/h2-6,10-14,16,18-19H,7H2,1H3,(H,15,17)/t10-,11-,12-,13-,14+/m1/s1
InChIKeyHBVNVHDXJBTPNX-KSTCHIGDSA-N
XLogP-2.42
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.23
LogP ≤ 5-2.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(phenyldiselanyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(phenyldiselanyl)oxan-3-yl]acetamide (CID 134938326) is N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(phenyldiselanyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(phenyldiselanyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(phenyldiselanyl)oxan-3-yl]acetamide is CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1[Se][Se]c1ccccc1.
What is the InChIKey of N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(phenyldiselanyl)oxan-3-yl]acetamide?
The InChIKey is HBVNVHDXJBTPNX-KSTCHIGDSA-N. The full InChI is InChI=1S/C14H19NO5Se2/c1-8(17)15-11-13(19)12(18)10(7-16)20-14(11)22-21-9-5-3-2-4-6-9/h2-6,10-14,16,18-19H,7H2,1H3,(H,15,17)/t10-,11-,12-,13-,14+/m1/s1.
What are the key properties of N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(phenyldiselanyl)oxan-3-yl]acetamide?
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(phenyldiselanyl)oxan-3-yl]acetamide has a molecular weight of 439.23 g/mol, XLogP of -2.42, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(phenyldiselanyl)oxan-3-yl]acetamide is sourced from PubChem (CID 134938326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).