methyl (2S,3R,4S,5S,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate

C8H13N3O7 — CID 11694592

IUPACmethyl (2S,3R,4S,5S,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(N=[N+]=[N-])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C8H13N3O7/c1-17-7(16)8(10-11-9)6(15)5(14)4(13)3(2-12)18-8/h3-6,12-15H,2H2,1H3/t3-,4-,5+,6-,8+/m1/s1
InChIKeyJNNQQBFZKYKPJE-WVISBBDJSA-N
MW263.21 g/mol
LogP-2.36
Rot. Bonds3

About methyl (2S,3R,4S,5S,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate

methyl (2S,3R,4S,5S,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate (PubChem CID 11694592) has the molecular formula C8H13N3O7 and a molecular weight of 263.21 g/mol. Its IUPAC name is methyl (2S,3R,4S,5S,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S,5S,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
PubChem CID11694592
Molecular FormulaC8H13N3O7
Molecular Weight263.21 g/mol
Exact Mass263.08
IUPAC Namemethyl (2S,3R,4S,5S,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(N=[N+]=[N-])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C8H13N3O7/c1-17-7(16)8(10-11-9)6(15)5(14)4(13)3(2-12)18-8/h3-6,12-15H,2H2,1H3/t3-,4-,5+,6-,8+/m1/s1
InChIKeyJNNQQBFZKYKPJE-WVISBBDJSA-N
XLogP-2.36
TPSA165.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 5-2.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

Analyze methyl (2S,3R,4S,5S,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-azidooxane-2-carboxylate
CID 102215688
(2S,3R,4S,5R,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carbonitrile
CID 100962429
methyl (2S,3S,4R,5R)-2-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carboxylate
CID 100984962
methyl (2R,3R,4S,5S)-2-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxolane-2-carboxylate
CID 100984961
1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-2-yl]ethanone
CID 141355498
1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
CID 140998666
(5S)-6-(hydroxymethyl)-2,2-dimethyloxane-3,4,5-triol
CID 163493374
1-[(3R,4S,5R,6R)-2-bromo-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuterioethanone
CID 153298032
[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl] acetate
CID 67642671
bis[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] oxalate
CID 174160033
(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxy-N-prop-2-enyloxane-2-carboxamide
CID 67379981
[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,2-dimethoxyoxolan-3-yl] 3-oxobutanoate
CID 57042888

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S,5S,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate?
The IUPAC name of methyl (2S,3R,4S,5S,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate (CID 11694592) is methyl (2S,3R,4S,5S,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S,5S,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4S,5S,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate is COC(=O)[C@@]1(N=[N+]=[N-])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of methyl (2S,3R,4S,5S,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate?
The InChIKey is JNNQQBFZKYKPJE-WVISBBDJSA-N. The full InChI is InChI=1S/C8H13N3O7/c1-17-7(16)8(10-11-9)6(15)5(14)4(13)3(2-12)18-8/h3-6,12-15H,2H2,1H3/t3-,4-,5+,6-,8+/m1/s1.
What are the key properties of methyl (2S,3R,4S,5S,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate?
methyl (2S,3R,4S,5S,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate has a molecular weight of 263.21 g/mol, XLogP of -2.36, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S,5S,6R)-2-azido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate is sourced from PubChem (CID 11694592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).