[(2S,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methylideneoxidanium;molecular hydrogen

C8H16NO6+ — CID 166638251

IUPAC[(2S,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methylideneoxidanium;molecular hydrogen
SMILES[H]/[O+]=C/[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O.[H][H]
InChIInChI=1S/C8H13NO6.H2/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14;/h2,4-8,12-14H,1H3,(H,9,11);1H/p+1/t4-,5-,6-,7-,8-;/m1./s1
InChIKeyVBTRKFGVOLDIRH-TVLNMICESA-O
MW222.22 g/mol
LogP-2.65
Rot. Bonds2

About [(2S,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methylideneoxidanium;molecular hydrogen

[(2S,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methylideneoxidanium;molecular hydrogen (PubChem CID 166638251) has the molecular formula C8H16NO6+ and a molecular weight of 222.22 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methylideneoxidanium;molecular hydrogen.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methylideneoxidanium;molecular hydrogen
PubChem CID166638251
Molecular FormulaC8H16NO6+
Molecular Weight222.22 g/mol
Exact Mass222.10
IUPAC Name[(2S,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methylideneoxidanium;molecular hydrogen
SMILES[H]/[O+]=C/[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O.[H][H]
InChIInChI=1S/C8H13NO6.H2/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14;/h2,4-8,12-14H,1H3,(H,9,11);1H/p+1/t4-,5-,6-,7-,8-;/m1./s1
InChIKeyVBTRKFGVOLDIRH-TVLNMICESA-O
XLogP-2.65
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 5-2.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methylideneoxidanium;molecular hydrogen with MolForge

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Related Compounds

[(2S,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methylideneoxidanium;hydron
CID 176730508
molecular hydrogen;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 158718880
N-[(2S,3S,4R,5R,6R)-2,4,5-trihydroxy-6-methyloxan-3-yl]acetamide
CID 156616201
N-[(2S,3R,4S,5R,6S)-5-acetamido-4,6-dihydroxy-2-methyloxan-3-yl]acetamide
CID 56927717
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718646
N-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11869611
(2S,3S,4R,5S,6R)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylate
CID 154586187
N-[(3S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 16757753
N-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11861101
N-[(2R,3S,4R,5S,6S)-5-amino-2,4-dihydroxy-6-methyloxan-3-yl]acetamide
CID 91851645
N-[(2R,3S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]acetamide
CID 131118562
N-[(2R,3R,4R,5S,6S)-6-[(R)-amino(hydroxy)methyl]-2,4,5-trihydroxyoxan-3-yl]acetamide
CID 154702648

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methylideneoxidanium;molecular hydrogen?
The IUPAC name of [(2S,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methylideneoxidanium;molecular hydrogen (CID 166638251) is [(2S,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methylideneoxidanium;molecular hydrogen.
What is the SMILES notation for [(2S,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methylideneoxidanium;molecular hydrogen?
The canonical SMILES for [(2S,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methylideneoxidanium;molecular hydrogen is [H]/[O+]=C/[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O.[H][H].
What is the InChIKey of [(2S,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methylideneoxidanium;molecular hydrogen?
The InChIKey is VBTRKFGVOLDIRH-TVLNMICESA-O. The full InChI is InChI=1S/C8H13NO6.H2/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14;/h2,4-8,12-14H,1H3,(H,9,11);1H/p+1/t4-,5-,6-,7-,8-;/m1./s1.
What are the key properties of [(2S,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methylideneoxidanium;molecular hydrogen?
[(2S,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methylideneoxidanium;molecular hydrogen has a molecular weight of 222.22 g/mol, XLogP of -2.65, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methylideneoxidanium;molecular hydrogen is sourced from PubChem (CID 166638251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).