[(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxyoxan-2-yl]methylideneoxidanium

C8H14NO5+ — CID 171936246

IUPAC[(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxyoxan-2-yl]methylideneoxidanium
SMILES[H]/[O+]=C/[C@H]1OC[C@H](NC(C)=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H13NO5/c1-4(11)9-5-3-14-6(2-10)8(13)7(5)12/h2,5-8,12-13H,3H2,1H3,(H,9,11)/p+1/t5-,6+,7+,8+/m0/s1
InChIKeyNCMIEBMNUHPCLM-LXGUWJNJSA-O
MW204.20 g/mol
LogP-2.21
Rot. Bonds2

About [(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxyoxan-2-yl]methylideneoxidanium

[(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxyoxan-2-yl]methylideneoxidanium (PubChem CID 171936246) has the molecular formula C8H14NO5+ and a molecular weight of 204.20 g/mol. Its IUPAC name is [(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxyoxan-2-yl]methylideneoxidanium.

Molecular Properties

Compound Name[(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxyoxan-2-yl]methylideneoxidanium
PubChem CID171936246
Molecular FormulaC8H14NO5+
Molecular Weight204.20 g/mol
Exact Mass204.09
IUPAC Name[(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxyoxan-2-yl]methylideneoxidanium
SMILES[H]/[O+]=C/[C@H]1OC[C@H](NC(C)=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H13NO5/c1-4(11)9-5-3-14-6(2-10)8(13)7(5)12/h2,5-8,12-13H,3H2,1H3,(H,9,11)/p+1/t5-,6+,7+,8+/m0/s1
InChIKeyNCMIEBMNUHPCLM-LXGUWJNJSA-O
XLogP-2.21
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 5-2.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-one
CID 12883628
5-Amino-5-deoxygluconic acid delta-lactam
CID 151939
2-Piperidinone, 3,4,5-trihydroxy-6-methyl-, (3S-(3alpha,4beta,5beta,6beta))-
CID 451513
L-Mannonic-1,5-lactam
CID 452003
Muramic lactam
CID 161874
N-[(2S,3R,4R,5S,6S)-6-formyl-2,4,5-trihydroxyoxan-3-yl]acetamide
CID 448902
N-[(3S,4R,6R)-4-hydroxy-6-(hydroxymethyl)-5-oxooxan-3-yl]acetamide
CID 16122529
(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxyoxane-2-carboxamide
CID 42627375
N-[(3R,4R,5S,6S)-2-amino-6-formyl-4,5-dihydroxyoxan-3-yl]pentanamide
CID 42627785
N-[(2R,3R,4R,5R,6S)-6-formyl-2,4,5-trihydroxyoxan-3-yl]acetamide
CID 50904878
N-[(2S,3R,4R,5S,6S)-2-amino-6-formyl-2,4,5-trihydroxyoxan-3-yl]acetamide
CID 71748681
N-[(2R,3R,4R,5S,6S)-2-amino-6-formyl-4,5-dihydroxyoxan-3-yl]acetamide
CID 117094712

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxyoxan-2-yl]methylideneoxidanium?
The IUPAC name of [(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxyoxan-2-yl]methylideneoxidanium (CID 171936246) is [(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxyoxan-2-yl]methylideneoxidanium.
What is the SMILES notation for [(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxyoxan-2-yl]methylideneoxidanium?
The canonical SMILES for [(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxyoxan-2-yl]methylideneoxidanium is [H]/[O+]=C/[C@H]1OC[C@H](NC(C)=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxyoxan-2-yl]methylideneoxidanium?
The InChIKey is NCMIEBMNUHPCLM-LXGUWJNJSA-O. The full InChI is InChI=1S/C8H13NO5/c1-4(11)9-5-3-14-6(2-10)8(13)7(5)12/h2,5-8,12-13H,3H2,1H3,(H,9,11)/p+1/t5-,6+,7+,8+/m0/s1.
What are the key properties of [(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxyoxan-2-yl]methylideneoxidanium?
[(2S,3S,4R,5S)-5-acetamido-3,4-dihydroxyoxan-2-yl]methylideneoxidanium has a molecular weight of 204.20 g/mol, XLogP of -2.21, 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-dihydroxyoxan-2-yl]methylideneoxidanium is sourced from PubChem (CID 171936246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).