[(3R,4S)-5-acetamido-2-(azidomethyl)-6-hydroxy-3-methyloxan-4-yl] acetate

C11H18N4O5 — CID 122493863

IUPAC[(3R,4S)-5-acetamido-2-(azidomethyl)-6-hydroxy-3-methyloxan-4-yl] acetate
SMILESCC(=O)NC1C(O)OC(CN=[N+]=[N-])[C@@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C11H18N4O5/c1-5-8(4-13-15-12)20-11(18)9(14-6(2)16)10(5)19-7(3)17/h5,8-11,18H,4H2,1-3H3,(H,14,16)/t5-,8?,9?,10+,11?/m1/s1
InChIKeyVEJITBSZFINANA-LMOOODNNSA-N
MW286.29 g/mol
LogP0.09
Rot. Bonds4

About [(3R,4S)-5-acetamido-2-(azidomethyl)-6-hydroxy-3-methyloxan-4-yl] acetate

[(3R,4S)-5-acetamido-2-(azidomethyl)-6-hydroxy-3-methyloxan-4-yl] acetate (PubChem CID 122493863) has the molecular formula C11H18N4O5 and a molecular weight of 286.29 g/mol. Its IUPAC name is [(3R,4S)-5-acetamido-2-(azidomethyl)-6-hydroxy-3-methyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(3R,4S)-5-acetamido-2-(azidomethyl)-6-hydroxy-3-methyloxan-4-yl] acetate
PubChem CID122493863
Molecular FormulaC11H18N4O5
Molecular Weight286.29 g/mol
Exact Mass286.13
IUPAC Name[(3R,4S)-5-acetamido-2-(azidomethyl)-6-hydroxy-3-methyloxan-4-yl] acetate
SMILESCC(=O)NC1C(O)OC(CN=[N+]=[N-])[C@@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C11H18N4O5/c1-5-8(4-13-15-12)20-11(18)9(14-6(2)16)10(5)19-7(3)17/h5,8-11,18H,4H2,1-3H3,(H,14,16)/t5-,8?,9?,10+,11?/m1/s1
InChIKeyVEJITBSZFINANA-LMOOODNNSA-N
XLogP0.09
TPSA133.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(3S,4R)-5-acetamido-4-acetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 71312900
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
CID 172765309
[(2S,3R,4R,5S,6S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 40592500
[(2R,3S,4S,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 95304130
N-[(3R,4R,5R,6R)-6-(azidomethyl)-2,4,5-trihydroxyoxan-3-yl]-2-deuterioacetamide
CID 155589487
[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903143
[4-acetamido-2-(azidomethyl)-6-methoxyoxan-3-yl] acetate
CID 5203184
[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate
CID 156615971
[(2R,3R,4R)-4,5-diacetyloxy-2-(azidomethyl)oxolan-3-yl] acetate
CID 54536597
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[(2-deuterioacetyl)amino]-6-hydroxyoxan-2-yl]methyl acetate
CID 141132930
[(3R,4R,5S)-4,5,6-triacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
CID 44544434
[(2R,3R,4S,5S,6S)-4,5,6-triacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
CID 15882823

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-5-acetamido-2-(azidomethyl)-6-hydroxy-3-methyloxan-4-yl] acetate?
The IUPAC name of [(3R,4S)-5-acetamido-2-(azidomethyl)-6-hydroxy-3-methyloxan-4-yl] acetate (CID 122493863) is [(3R,4S)-5-acetamido-2-(azidomethyl)-6-hydroxy-3-methyloxan-4-yl] acetate.
What is the SMILES notation for [(3R,4S)-5-acetamido-2-(azidomethyl)-6-hydroxy-3-methyloxan-4-yl] acetate?
The canonical SMILES for [(3R,4S)-5-acetamido-2-(azidomethyl)-6-hydroxy-3-methyloxan-4-yl] acetate is CC(=O)NC1C(O)OC(CN=[N+]=[N-])[C@@H](C)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4S)-5-acetamido-2-(azidomethyl)-6-hydroxy-3-methyloxan-4-yl] acetate?
The InChIKey is VEJITBSZFINANA-LMOOODNNSA-N. The full InChI is InChI=1S/C11H18N4O5/c1-5-8(4-13-15-12)20-11(18)9(14-6(2)16)10(5)19-7(3)17/h5,8-11,18H,4H2,1-3H3,(H,14,16)/t5-,8?,9?,10+,11?/m1/s1.
What are the key properties of [(3R,4S)-5-acetamido-2-(azidomethyl)-6-hydroxy-3-methyloxan-4-yl] acetate?
[(3R,4S)-5-acetamido-2-(azidomethyl)-6-hydroxy-3-methyloxan-4-yl] acetate has a molecular weight of 286.29 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-5-acetamido-2-(azidomethyl)-6-hydroxy-3-methyloxan-4-yl] acetate is sourced from PubChem (CID 122493863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).