(2S,4R)-4-azido-2-[(3R,5R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol

C12H20N6O8S — CID 118679943

IUPAC(2S,4R)-4-azido-2-[(3R,5R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
SMILES[N-]=[N+]=NC1[C@@H](O)C(CO)OC(S[C@@H]2OC(CO)C(O)[C@@H](N=[N+]=[N-])C2O)[C@@H]1O
InChIInChI=1S/C12H20N6O8S/c13-17-15-5-7(21)3(1-19)25-11(9(5)23)27-12-10(24)6(16-18-14)8(22)4(2-20)26-12/h3-12,19-24H,1-2H2/t3?,4?,5-,6?,7?,8+,9?,10-,11+,12?/m1/s1
InChIKeyAZZIBGKZSLGNAF-WDPNTXNCSA-N
MW408.39 g/mol
LogP-2.04
Rot. Bonds6

About (2S,4R)-4-azido-2-[(3R,5R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol

(2S,4R)-4-azido-2-[(3R,5R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 118679943) has the molecular formula C12H20N6O8S and a molecular weight of 408.39 g/mol. Its IUPAC name is (2S,4R)-4-azido-2-[(3R,5R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name(2S,4R)-4-azido-2-[(3R,5R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID118679943
Molecular FormulaC12H20N6O8S
Molecular Weight408.39 g/mol
Exact Mass408.11
IUPAC Name(2S,4R)-4-azido-2-[(3R,5R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
SMILES[N-]=[N+]=NC1[C@@H](O)C(CO)OC(S[C@@H]2OC(CO)C(O)[C@@H](N=[N+]=[N-])C2O)[C@@H]1O
InChIInChI=1S/C12H20N6O8S/c13-17-15-5-7(21)3(1-19)25-11(9(5)23)27-12-10(24)6(16-18-14)8(22)4(2-20)26-12/h3-12,19-24H,1-2H2/t3?,4?,5-,6?,7?,8+,9?,10-,11+,12?/m1/s1
InChIKeyAZZIBGKZSLGNAF-WDPNTXNCSA-N
XLogP-2.04
TPSA237.36 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500408.39
LogP ≤ 5-2.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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 (2S,4R)-4-azido-2-[(3R,5R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol with MolForge

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Related Compounds

4-azido-6-(hydroxymethyl)oxane-2,3,5-triol
CID 12775534
(3S,4R,5S,6R)-3,4-diazido-6-(hydroxymethyl)oxane-2,5-diol
CID 10466374
(2S,4S,5R)-4-azido-2-chloro-6-(hydroxymethyl)oxane-3,5-diol
CID 140821044
(2R,3S,4R,5S)-4-azido-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 90445154
(2R,3S,4R,5S,6R)-5-azido-6-ethylsulfanyl-2-(hydroxymethyl)oxane-3,4-diol
CID 102371924
(3S,6S)-4-azido-2-(hydroxymethyl)-6-propan-2-yloxane-3,5-diol
CID 70914870
(2R,3S,4R,5S,6R)-4,5-diazido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol
CID 54577685
(4S,5R)-3-azido-6-(hydroxymethyl)oxane-2,4,5-triol
CID 172641707
(2R,5S)-3-azido-6-(hydroxymethyl)oxane-2,4,5-triol
CID 135080637
(2R,3S,5R)-3-azido-6-(hydroxymethyl)oxane-2,4,5-triol
CID 130197819
2-[(2R,3R,4R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 170170074
(2R,3S,4R)-4-azido-2-(hydroxymethyl)-5-methoxyoxolan-3-ol
CID 130936452

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-azido-2-[(3R,5R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of (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) is (2S,4R)-4-azido-2-[(3R,5R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for (2S,4R)-4-azido-2-[(3R,5R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for (2S,4R)-4-azido-2-[(3R,5R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol is [N-]=[N+]=NC1[C@@H](O)C(CO)OC(S[C@@H]2OC(CO)C(O)[C@@H](N=[N+]=[N-])C2O)[C@@H]1O.
What is the InChIKey of (2S,4R)-4-azido-2-[(3R,5R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is AZZIBGKZSLGNAF-WDPNTXNCSA-N. The full InChI is InChI=1S/C12H20N6O8S/c13-17-15-5-7(21)3(1-19)25-11(9(5)23)27-12-10(24)6(16-18-14)8(22)4(2-20)26-12/h3-12,19-24H,1-2H2/t3?,4?,5-,6?,7?,8+,9?,10-,11+,12?/m1/s1.
What are the key properties of (2S,4R)-4-azido-2-[(3R,5R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
(2S,4R)-4-azido-2-[(3R,5R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 408.39 g/mol, XLogP of -2.04, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-azido-2-[(3R,5R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 118679943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).