[(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-ylium-2-yl]methylideneoxidanium;hydron

C8H18NO5+7 — CID 176730502

IUPAC[(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-ylium-2-yl]methylideneoxidanium;hydron
SMILES[H+].[H+].[H+].[H+].[H+].[H]/[O+]=C/[C@H]1O[CH+][C@H](NC(C)=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H11NO5/c1-4(11)9-5-3-14-6(2-10)8(13)7(5)12/h2-3,5-8,12-13H,1H3/p+7/t5-,6+,7+,8+/m0/s1
InChIKeyCKXROJSKRWTOHW-LXGUWJNJSA-U
MW208.23 g/mol
LogP-1.49
Rot. Bonds2

About [(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-ylium-2-yl]methylideneoxidanium;hydron

[(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-ylium-2-yl]methylideneoxidanium;hydron (PubChem CID 176730502) has the molecular formula C8H18NO5+7 and a molecular weight of 208.23 g/mol. Its IUPAC name is [(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-ylium-2-yl]methylideneoxidanium;hydron.

Molecular Properties

Compound Name[(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-ylium-2-yl]methylideneoxidanium;hydron
PubChem CID176730502
Molecular FormulaC8H18NO5+7
Molecular Weight208.23 g/mol
Exact Mass208.11
IUPAC Name[(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-ylium-2-yl]methylideneoxidanium;hydron
SMILES[H+].[H+].[H+].[H+].[H+].[H]/[O+]=C/[C@H]1O[CH+][C@H](NC(C)=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H11NO5/c1-4(11)9-5-3-14-6(2-10)8(13)7(5)12/h2-3,5-8,12-13H,1H3/p+7/t5-,6+,7+,8+/m0/s1
InChIKeyCKXROJSKRWTOHW-LXGUWJNJSA-U
XLogP-1.49
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 5-1.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-ylium-2-yl]methylideneoxidanium;hydron?
The IUPAC name of [(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-ylium-2-yl]methylideneoxidanium;hydron (CID 176730502) is [(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-ylium-2-yl]methylideneoxidanium;hydron.
What is the SMILES notation for [(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-ylium-2-yl]methylideneoxidanium;hydron?
The canonical SMILES for [(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-ylium-2-yl]methylideneoxidanium;hydron is [H+].[H+].[H+].[H+].[H+].[H]/[O+]=C/[C@H]1O[CH+][C@H](NC(C)=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-ylium-2-yl]methylideneoxidanium;hydron?
The InChIKey is CKXROJSKRWTOHW-LXGUWJNJSA-U. The full InChI is InChI=1S/C8H11NO5/c1-4(11)9-5-3-14-6(2-10)8(13)7(5)12/h2-3,5-8,12-13H,1H3/p+7/t5-,6+,7+,8+/m0/s1.
What are the key properties of [(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-ylium-2-yl]methylideneoxidanium;hydron?
[(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-ylium-2-yl]methylideneoxidanium;hydron has a molecular weight of 208.23 g/mol, XLogP of -1.49, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-ylium-2-yl]methylideneoxidanium;hydron is sourced from PubChem (CID 176730502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).