(3S,4S,6R)-2-(azidomethyl)-6-[(1R,2R,4R)-4,6-diazido-3-[(3R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol

C18H28N12O11 — CID 118912260

IUPAC(3S,4S,6R)-2-(azidomethyl)-6-[(1R,2R,4R)-4,6-diazido-3-[(3R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
SMILES[N-]=[N+]=NCC1O[C@H](O[C@@H]2C(N=[N+]=[N-])C[C@@H](N=[N+]=[N-])C(OC3O[C@H](CO)[C@@H](O)C(N=[N+]=[N-])[C@H]3O)[C@H]2O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H28N12O11/c19-27-23-2-6-10(33)12(35)13(36)18(38-6)41-16-5(25-29-21)1-4(24-28-20)15(14(16)37)40-17-11(34)8(26-30-22)9(32)7(3-31)39-17/h4-18,31-37H,1-3H2/t4-,5?,6?,7-,8?,9-,10-,11-,12+,13?,14-,15?,16-,17?,18-/m1/s1
InChIKeyHMMLVGZRVMNPNK-HULUWCECSA-N
MW588.50 g/mol
LogP-1.88
Rot. Bonds10

About (3S,4S,6R)-2-(azidomethyl)-6-[(1R,2R,4R)-4,6-diazido-3-[(3R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol

(3S,4S,6R)-2-(azidomethyl)-6-[(1R,2R,4R)-4,6-diazido-3-[(3R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol (PubChem CID 118912260) has the molecular formula C18H28N12O11 and a molecular weight of 588.50 g/mol. Its IUPAC name is (3S,4S,6R)-2-(azidomethyl)-6-[(1R,2R,4R)-4,6-diazido-3-[(3R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,4S,6R)-2-(azidomethyl)-6-[(1R,2R,4R)-4,6-diazido-3-[(3R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
PubChem CID118912260
Molecular FormulaC18H28N12O11
Molecular Weight588.50 g/mol
Exact Mass588.20
IUPAC Name(3S,4S,6R)-2-(azidomethyl)-6-[(1R,2R,4R)-4,6-diazido-3-[(3R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
SMILES[N-]=[N+]=NCC1O[C@H](O[C@@H]2C(N=[N+]=[N-])C[C@@H](N=[N+]=[N-])C(OC3O[C@H](CO)[C@@H](O)C(N=[N+]=[N-])[C@H]3O)[C@H]2O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H28N12O11/c19-27-23-2-6-10(33)12(35)13(36)18(38-6)41-16-5(25-29-21)1-4(24-28-20)15(14(16)37)40-17-11(34)8(26-30-22)9(32)7(3-31)39-17/h4-18,31-37H,1-3H2/t4-,5?,6?,7-,8?,9-,10-,11-,12+,13?,14-,15?,16-,17?,18-/m1/s1
InChIKeyHMMLVGZRVMNPNK-HULUWCECSA-N
XLogP-1.88
TPSA373.57 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500588.50
LogP ≤ 5-1.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

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 (3S,4S,6R)-2-(azidomethyl)-6-[(1R,2R,4R)-4,6-diazido-3-[(3R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4S,5R,6R)-2-(azidomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diazido-3-[(2S,3R,4R,5S,6R)-4-azido-5-decoxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 132535245
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
(3S,4S,6R)-2-(azidomethyl)-6-[(1R,3R,4R)-4,6-diazido-3-[[(1S,16R,19R)-20-azido-19-hydroxy-2,5,8,11,14,17-hexaoxabicyclo[14.4.0]icosan-18-yl]oxy]-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 121343044
(3S,4R,6S)-5-azido-6-[(1R,3R,4R)-4,6-diazido-2,3-dihydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 126675808
(3S,4R,6S)-5-azido-6-[(1R,2R,4R)-4,6-diazido-2-[(2S,4R,5R)-4-[(2R,5S,6S)-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 91080595
(2S,3S,4R,5R,6R)-5-azido-2-(azidomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3S,4S,5R,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
CID 164843967
(2R,3S,4S,5R,6R)-2-(azidomethyl)-6-[(2R,3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
CID 15954113
(2S,3S,4R,6R)-5-azido-2-(azidomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,6S)-3,5-diazido-2-[(2R,5R,6R)-3-azido-6-(azidomethyl)-4,4-difluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
CID 167266547
(2R,3S,4R,5R,6R)-5-azido-2-(azidomethyl)-6-[(1R,2S,3S,4R,6S)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 101340195
(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-(2-azidoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10201667
(2S,3S,6R)-5-amino-2-(aminomethyl)-6-[(2R,3R,5S)-5-[(1R,2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol;(2S,3S,6R)-5-azido-2-(azidomethyl)-6-[(2R,3R,5S)-5-[(1R,2R,5R)-3,5-diazido-2-[(2S,4R,5S)-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
CID 161396462
(2S,3S,4R,5R,6R)-5-azido-2-(azidomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3S,4R,5S,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-ethyl-4-hydroxyoxolan-3-yl]oxyoxane-3,4-diol
CID 167547814

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-2-(azidomethyl)-6-[(1R,2R,4R)-4,6-diazido-3-[(3R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol?
The IUPAC name of (3S,4S,6R)-2-(azidomethyl)-6-[(1R,2R,4R)-4,6-diazido-3-[(3R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol (CID 118912260) is (3S,4S,6R)-2-(azidomethyl)-6-[(1R,2R,4R)-4,6-diazido-3-[(3R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (3S,4S,6R)-2-(azidomethyl)-6-[(1R,2R,4R)-4,6-diazido-3-[(3R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol?
The canonical SMILES for (3S,4S,6R)-2-(azidomethyl)-6-[(1R,2R,4R)-4,6-diazido-3-[(3R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol is [N-]=[N+]=NCC1O[C@H](O[C@@H]2C(N=[N+]=[N-])C[C@@H](N=[N+]=[N-])C(OC3O[C@H](CO)[C@@H](O)C(N=[N+]=[N-])[C@H]3O)[C@H]2O)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4S,6R)-2-(azidomethyl)-6-[(1R,2R,4R)-4,6-diazido-3-[(3R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol?
The InChIKey is HMMLVGZRVMNPNK-HULUWCECSA-N. The full InChI is InChI=1S/C18H28N12O11/c19-27-23-2-6-10(33)12(35)13(36)18(38-6)41-16-5(25-29-21)1-4(24-28-20)15(14(16)37)40-17-11(34)8(26-30-22)9(32)7(3-31)39-17/h4-18,31-37H,1-3H2/t4-,5?,6?,7-,8?,9-,10-,11-,12+,13?,14-,15?,16-,17?,18-/m1/s1.
What are the key properties of (3S,4S,6R)-2-(azidomethyl)-6-[(1R,2R,4R)-4,6-diazido-3-[(3R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol?
(3S,4S,6R)-2-(azidomethyl)-6-[(1R,2R,4R)-4,6-diazido-3-[(3R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol has a molecular weight of 588.50 g/mol, XLogP of -1.88, 10 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-2-(azidomethyl)-6-[(1R,2R,4R)-4,6-diazido-3-[(3R,5S,6R)-4-azido-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 118912260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).