methyl (2R,3R,4S)-3-acetamido-4-azido-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-carboxylate

C10H14N4O5 — CID 101496458

IUPACmethyl (2R,3R,4S)-3-acetamido-4-azido-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](NC(C)=O)[C@H](CO)O1
InChIInChI=1S/C10H14N4O5/c1-5(16)12-9-6(13-14-11)3-7(10(17)18-2)19-8(9)4-15/h3,6,8-9,15H,4H2,1-2H3,(H,12,16)/t6-,8-,9+/m0/s1
InChIKeyKXCURMBHRWLHOW-CNUIFLNQSA-N
MW270.25 g/mol
LogP-0.38
Rot. Bonds4

About methyl (2R,3R,4S)-3-acetamido-4-azido-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,3R,4S)-3-acetamido-4-azido-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 101496458) has the molecular formula C10H14N4O5 and a molecular weight of 270.25 g/mol. Its IUPAC name is methyl (2R,3R,4S)-3-acetamido-4-azido-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4S)-3-acetamido-4-azido-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID101496458
Molecular FormulaC10H14N4O5
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Namemethyl (2R,3R,4S)-3-acetamido-4-azido-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](NC(C)=O)[C@H](CO)O1
InChIInChI=1S/C10H14N4O5/c1-5(16)12-9-6(13-14-11)3-7(10(17)18-2)19-8(9)4-15/h3,6,8-9,15H,4H2,1-2H3,(H,12,16)/t6-,8-,9+/m0/s1
InChIKeyKXCURMBHRWLHOW-CNUIFLNQSA-N
XLogP-0.38
TPSA133.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 5-0.38
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

4,9-Amino-2,4-deoxy-2,3-dehydro-n-acetyl-neuraminic acid
CID 445535
(2R,3R,4S)-3-acetamido-2-((1R,2R)-3-azido-1,2-dihydroxypropyl)-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 15087872
sodium (2R,3R,4S)-3-acetamido-4-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 118713164
(2R,3R,4S)-3-acetamido-4-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 10041431
(2R,3R,4S)-3-[(2-azidoacetyl)amino]-2-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 71473543
(3S,4R)-3-acetamido-4-guanidino-2-[(R)-hydroxy-[propyl(sec-butyl)amino]methyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5275966
(2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5270784
methyl (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-azido-3,4-dihydro-2H-pyran-6-carboxylate
CID 102477845
(2R,3R)-3-acetamido-4-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 172020983
sodium (2R,3R)-3-acetamido-4-azido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 172051302
(2R,3R,4R)-3-acetamido-4-azido-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5273235
(2R,3R,4S)-3-acetamido-4-azido-2-(methylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 9814344

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S)-3-acetamido-4-azido-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2R,3R,4S)-3-acetamido-4-azido-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-carboxylate (CID 101496458) is methyl (2R,3R,4S)-3-acetamido-4-azido-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2R,3R,4S)-3-acetamido-4-azido-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2R,3R,4S)-3-acetamido-4-azido-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](NC(C)=O)[C@H](CO)O1.
What is the InChIKey of methyl (2R,3R,4S)-3-acetamido-4-azido-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is KXCURMBHRWLHOW-CNUIFLNQSA-N. The full InChI is InChI=1S/C10H14N4O5/c1-5(16)12-9-6(13-14-11)3-7(10(17)18-2)19-8(9)4-15/h3,6,8-9,15H,4H2,1-2H3,(H,12,16)/t6-,8-,9+/m0/s1.
What are the key properties of methyl (2R,3R,4S)-3-acetamido-4-azido-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (2R,3R,4S)-3-acetamido-4-azido-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 270.25 g/mol, XLogP of -0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S)-3-acetamido-4-azido-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 101496458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).