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

C13H25NO6S — CID 88953091

IUPACN-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-sulfanylpentoxy)oxan-3-yl]acetamide
SMILESCC(=O)NC1[C@H](OCCCCCS)OC(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H25NO6S/c1-8(16)14-10-12(18)11(17)9(7-15)20-13(10)19-5-3-2-4-6-21/h9-13,15,17-18,21H,2-7H2,1H3,(H,14,16)/t9?,10?,11-,12-,13-/m1/s1
InChIKeyBDQDUTNGAPWVMU-RKJHCZSYSA-N
MW323.41 g/mol
LogP-0.95
Rot. Bonds8

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

N-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-sulfanylpentoxy)oxan-3-yl]acetamide (PubChem CID 88953091) has the molecular formula C13H25NO6S and a molecular weight of 323.41 g/mol. Its IUPAC name is N-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-sulfanylpentoxy)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-sulfanylpentoxy)oxan-3-yl]acetamide
PubChem CID88953091
Molecular FormulaC13H25NO6S
Molecular Weight323.41 g/mol
Exact Mass323.14
IUPAC NameN-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-sulfanylpentoxy)oxan-3-yl]acetamide
SMILESCC(=O)NC1[C@H](OCCCCCS)OC(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H25NO6S/c1-8(16)14-10-12(18)11(17)9(7-15)20-13(10)19-5-3-2-4-6-21/h9-13,15,17-18,21H,2-7H2,1H3,(H,14,16)/t9?,10?,11-,12-,13-/m1/s1
InChIKeyBDQDUTNGAPWVMU-RKJHCZSYSA-N
XLogP-0.95
TPSA108.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 5-0.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[2-[2-[2-(10-sulfanyldecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide
CID 88559411
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-octadecoxyoxan-3-yl]acetamide
CID 22465082
N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide
CID 125463198
N-[(2R,3R,4R,5S,6R)-2-(5-aminopentoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 101053297
N-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]acetamide
CID 7155080
N-[3-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-sulfanylbutanamide
CID 91464782
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide
CID 129107592
ethyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 54189846
N-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide
CID 118054664
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-3-yl]acetamide
CID 102010240
N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-methyliodanuidyl-5-oxopentoxy)oxan-3-yl]acetamide
CID 163863369
N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-oxobutoxy)oxan-3-yl]acetamide
CID 170539960

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-sulfanylpentoxy)oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-sulfanylpentoxy)oxan-3-yl]acetamide (CID 88953091) is N-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-sulfanylpentoxy)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-sulfanylpentoxy)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-sulfanylpentoxy)oxan-3-yl]acetamide is CC(=O)NC1[C@H](OCCCCCS)OC(CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-sulfanylpentoxy)oxan-3-yl]acetamide?
The InChIKey is BDQDUTNGAPWVMU-RKJHCZSYSA-N. The full InChI is InChI=1S/C13H25NO6S/c1-8(16)14-10-12(18)11(17)9(7-15)20-13(10)19-5-3-2-4-6-21/h9-13,15,17-18,21H,2-7H2,1H3,(H,14,16)/t9?,10?,11-,12-,13-/m1/s1.
What are the key properties of N-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-sulfanylpentoxy)oxan-3-yl]acetamide?
N-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-sulfanylpentoxy)oxan-3-yl]acetamide has a molecular weight of 323.41 g/mol, XLogP of -0.95, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-sulfanylpentoxy)oxan-3-yl]acetamide is sourced from PubChem (CID 88953091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).