(2S,3R,4S,5S)-4-azido-2-methoxythiane-3,5-diol

C6H11N3O3S — CID 131075351

IUPAC(2S,3R,4S,5S)-4-azido-2-methoxythiane-3,5-diol
SMILESCO[C@H]1SC[C@@H](O)[C@H](N=[N+]=[N-])[C@H]1O
InChIInChI=1S/C6H11N3O3S/c1-12-6-5(11)4(8-9-7)3(10)2-13-6/h3-6,10-11H,2H2,1H3/t3-,4+,5-,6+/m1/s1
InChIKeySTMJXWUFMCISSG-MOJAZDJTSA-N
MW205.24 g/mol
LogP0.11
Rot. Bonds2

About (2S,3R,4S,5S)-4-azido-2-methoxythiane-3,5-diol

(2S,3R,4S,5S)-4-azido-2-methoxythiane-3,5-diol (PubChem CID 131075351) has the molecular formula C6H11N3O3S and a molecular weight of 205.24 g/mol. Its IUPAC name is (2S,3R,4S,5S)-4-azido-2-methoxythiane-3,5-diol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-4-azido-2-methoxythiane-3,5-diol
PubChem CID131075351
Molecular FormulaC6H11N3O3S
Molecular Weight205.24 g/mol
Exact Mass205.05
IUPAC Name(2S,3R,4S,5S)-4-azido-2-methoxythiane-3,5-diol
SMILESCO[C@H]1SC[C@@H](O)[C@H](N=[N+]=[N-])[C@H]1O
InChIInChI=1S/C6H11N3O3S/c1-12-6-5(11)4(8-9-7)3(10)2-13-6/h3-6,10-11H,2H2,1H3/t3-,4+,5-,6+/m1/s1
InChIKeySTMJXWUFMCISSG-MOJAZDJTSA-N
XLogP0.11
TPSA98.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(1R,2S,3R,4S,5R,6R)-4-azido-6-methoxycyclohexane-1,2,3,5-tetrol
CID 101098070
cis-(1R,3S)-2-azidocyclopentane-1,3-diol
CID 130822614
[(2R,3S,4S,5R)-4-azido-3-benzoyloxy-5-methoxythiolan-2-yl]methyl benzoate
CID 10835542
5-amino-4-azido-6-methoxyoxan-3-ol
CID 14456147
(2R,3R,4R,5S,6S)-3,5-diazido-2-methoxy-6-methyloxan-4-ol
CID 101338794
(2R,3S,4R)-4-azido-2-(hydroxymethyl)-5-methoxyoxolan-3-ol
CID 130936452
(1R,2R,3S,4R)-3-azidocyclohex-5-ene-1,2,4-triol
CID 130980047
(2S,3R,4S,5R,6S)-5-azido-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CID 165349660
[(1S,2R,3S,4S,5S,6R)-2-acetyloxy-5-azido-3,4,6-trihydroxycyclohexyl] acetate
CID 102586452
(2S,3R,4R)-4-azido-2-[(1R)-1-hydroxyethyl]-5-methoxyoxolan-3-ol
CID 10058692
(2S,3R,4S,5R,6R)-5-azido-4-fluoro-2-methoxy-6-methyloxan-3-ol
CID 101128015
4-[(2S,5S)-3-azido-4,5-dihydroxythian-2-yl]sulfanylbenzonitrile
CID 101019285

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-4-azido-2-methoxythiane-3,5-diol?
The IUPAC name of (2S,3R,4S,5S)-4-azido-2-methoxythiane-3,5-diol (CID 131075351) is (2S,3R,4S,5S)-4-azido-2-methoxythiane-3,5-diol.
What is the SMILES notation for (2S,3R,4S,5S)-4-azido-2-methoxythiane-3,5-diol?
The canonical SMILES for (2S,3R,4S,5S)-4-azido-2-methoxythiane-3,5-diol is CO[C@H]1SC[C@@H](O)[C@H](N=[N+]=[N-])[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S)-4-azido-2-methoxythiane-3,5-diol?
The InChIKey is STMJXWUFMCISSG-MOJAZDJTSA-N. The full InChI is InChI=1S/C6H11N3O3S/c1-12-6-5(11)4(8-9-7)3(10)2-13-6/h3-6,10-11H,2H2,1H3/t3-,4+,5-,6+/m1/s1.
What are the key properties of (2S,3R,4S,5S)-4-azido-2-methoxythiane-3,5-diol?
(2S,3R,4S,5S)-4-azido-2-methoxythiane-3,5-diol has a molecular weight of 205.24 g/mol, XLogP of 0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-4-azido-2-methoxythiane-3,5-diol is sourced from PubChem (CID 131075351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).