(2S,3R,4R,5R,6R)-3-amino-5-azido-2-ethylsulfanyl-6-methyloxan-4-ol

C8H16N4O2S — CID 132527253

IUPAC(2S,3R,4R,5R,6R)-3-amino-5-azido-2-ethylsulfanyl-6-methyloxan-4-ol
SMILESCCS[C@@H]1O[C@H](C)[C@H](N=[N+]=[N-])[C@H](O)[C@H]1N
InChIInChI=1S/C8H16N4O2S/c1-3-15-8-5(9)7(13)6(11-12-10)4(2)14-8/h4-8,13H,3,9H2,1-2H3/t4-,5-,6+,7-,8+/m1/s1
InChIKeyKZEOLVALMPEDCA-CBQIKETKSA-N
MW232.31 g/mol
LogP0.85
Rot. Bonds3

About (2S,3R,4R,5R,6R)-3-amino-5-azido-2-ethylsulfanyl-6-methyloxan-4-ol

(2S,3R,4R,5R,6R)-3-amino-5-azido-2-ethylsulfanyl-6-methyloxan-4-ol (PubChem CID 132527253) has the molecular formula C8H16N4O2S and a molecular weight of 232.31 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-3-amino-5-azido-2-ethylsulfanyl-6-methyloxan-4-ol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6R)-3-amino-5-azido-2-ethylsulfanyl-6-methyloxan-4-ol
PubChem CID132527253
Molecular FormulaC8H16N4O2S
Molecular Weight232.31 g/mol
Exact Mass232.10
IUPAC Name(2S,3R,4R,5R,6R)-3-amino-5-azido-2-ethylsulfanyl-6-methyloxan-4-ol
SMILESCCS[C@@H]1O[C@H](C)[C@H](N=[N+]=[N-])[C@H](O)[C@H]1N
InChIInChI=1S/C8H16N4O2S/c1-3-15-8-5(9)7(13)6(11-12-10)4(2)14-8/h4-8,13H,3,9H2,1-2H3/t4-,5-,6+,7-,8+/m1/s1
InChIKeyKZEOLVALMPEDCA-CBQIKETKSA-N
XLogP0.85
TPSA104.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 50.85
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

(2R,3S,4R,5S,6R)-5-azido-6-ethylsulfanyl-2-(hydroxymethyl)oxane-3,4-diol
CID 102371924
(2R,3S,4R,5S)-4-azido-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 90445154
[(2R,4S,5S)-5-azido-2-[(2R,4S,5S)-5-azido-2-ethylsulfanyl-4,6-dimethyloxan-3-yl]oxy-4,6-dimethyloxan-3-yl] acetate
CID 118933636
(2R,3R,4R,5R)-5-amino-6-ethylsulfanyl-2-(hydroxymethyl)oxane-3,4-diol
CID 130874585
(2S,3R,4R,5R,6S)-2-ethylsulfanyl-6-methyloxane-3,4,5-triol
CID 11138309
(2R,3R,4R,5S,6S)-3,5-diazido-2-methoxy-6-methyloxan-4-ol
CID 101338794
[(2R,3S,4S,5R,6R)-3-acetyloxy-5-azido-2-ethylsulfanyl-6-methyloxan-4-yl] benzoate
CID 54426439
[(4R,6S)-4-acetyloxy-3-azido-6-ethylsulfanyl-5-methyloxan-2-yl]methyl acetate
CID 90700770
(4S,5S)-3-azido-2,4,5,6-tetramethyloxane
CID 161426107
5-azido-2-tert-butyl-6-(fluoromethyl)oxane-3,4-diol
CID 20758645
(2S,3R,4S,5R,6R)-5-azido-4-fluoro-2-methoxy-6-methyloxan-3-ol
CID 101128015
(2S,4R)-4-azido-2-[(3R,5R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 118679943

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-3-amino-5-azido-2-ethylsulfanyl-6-methyloxan-4-ol?
The IUPAC name of (2S,3R,4R,5R,6R)-3-amino-5-azido-2-ethylsulfanyl-6-methyloxan-4-ol (CID 132527253) is (2S,3R,4R,5R,6R)-3-amino-5-azido-2-ethylsulfanyl-6-methyloxan-4-ol.
What is the SMILES notation for (2S,3R,4R,5R,6R)-3-amino-5-azido-2-ethylsulfanyl-6-methyloxan-4-ol?
The canonical SMILES for (2S,3R,4R,5R,6R)-3-amino-5-azido-2-ethylsulfanyl-6-methyloxan-4-ol is CCS[C@@H]1O[C@H](C)[C@H](N=[N+]=[N-])[C@H](O)[C@H]1N.
What is the InChIKey of (2S,3R,4R,5R,6R)-3-amino-5-azido-2-ethylsulfanyl-6-methyloxan-4-ol?
The InChIKey is KZEOLVALMPEDCA-CBQIKETKSA-N. The full InChI is InChI=1S/C8H16N4O2S/c1-3-15-8-5(9)7(13)6(11-12-10)4(2)14-8/h4-8,13H,3,9H2,1-2H3/t4-,5-,6+,7-,8+/m1/s1.
What are the key properties of (2S,3R,4R,5R,6R)-3-amino-5-azido-2-ethylsulfanyl-6-methyloxan-4-ol?
(2S,3R,4R,5R,6R)-3-amino-5-azido-2-ethylsulfanyl-6-methyloxan-4-ol has a molecular weight of 232.31 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6R)-3-amino-5-azido-2-ethylsulfanyl-6-methyloxan-4-ol is sourced from PubChem (CID 132527253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).