(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

C28H48N12O11 — CID 132535245

IUPAC(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
SMILESCCCCCCCCCCO[C@H]1[C@H](N=[N+]=[N-])[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N=[N+]=[N-])C[C@H]2N=[N+]=[N-])O[C@@H]1CO
InChIInChI=1S/C28H48N12O11/c1-2-3-4-5-6-7-8-9-10-47-26-17(13-41)49-27(20(43)18(26)36-40-32)50-24-14(34-38-30)11-15(35-39-31)25(23(24)46)51-28-22(45)21(44)19(42)16(48-28)12-33-37-29/h14-28,41-46H,2-13H2,1H3/t14-,15+,16-,17-,18-,19-,20-,21+,22-,23-,24+,25-,26-,27-,28-/m1/s1
InChIKeyUAJLVPBWQOKFJP-VGGYFRDESA-N
MW728.76 g/mol
LogP2.28
Rot. Bonds20

About (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

(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 (PubChem CID 132535245) has the molecular formula C28H48N12O11 and a molecular weight of 728.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID132535245
Molecular FormulaC28H48N12O11
Molecular Weight728.76 g/mol
Exact Mass728.36
IUPAC Name(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
SMILESCCCCCCCCCCO[C@H]1[C@H](N=[N+]=[N-])[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N=[N+]=[N-])C[C@H]2N=[N+]=[N-])O[C@@H]1CO
InChIInChI=1S/C28H48N12O11/c1-2-3-4-5-6-7-8-9-10-47-26-17(13-41)49-27(20(43)18(26)36-40-32)50-24-14(34-38-30)11-15(35-39-31)25(23(24)46)51-28-22(45)21(44)19(42)16(48-28)12-33-37-29/h14-28,41-46H,2-13H2,1H3/t14-,15+,16-,17-,18-,19-,20-,21+,22-,23-,24+,25-,26-,27-,28-/m1/s1
InChIKeyUAJLVPBWQOKFJP-VGGYFRDESA-N
XLogP2.28
TPSA362.57 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.76
LogP ≤ 52.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (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 with MolForge

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Related Compounds

(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
[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-3,5-dibutoxy-4-fluorooxan-2-yl]oxy-2-hydroxycyclohexyl] acetate
CID 168793311
(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
(2R,3R,4S,5S,6R)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-undecoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70701336
(2S,4S,5S)-2-[(3S,4R,6R)-6-dodecoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,4S,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 161172071
(3S,4S,5S)-2-[(3S,4S,5R,6S)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45253991
(2R,3R,4R,5S,6S)-2-[(2S,3S,4S,5S,6S)-6-dodecoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 97038235
(2R,4S,5S)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126731022
(2R,4S,5S)-2-[(3S,4R,6R)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126731036
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71598526
(2R,3R,4R,5S,6S)-2-[(2R,3S,4S,5R,6R)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98046561
(2R,3R,4R,5S,6S)-2-[(2S,3S,4S,5R,6R)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 95370473

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCCCCO[C@H]1[C@H](N=[N+]=[N-])[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N=[N+]=[N-])C[C@H]2N=[N+]=[N-])O[C@@H]1CO.
What is the InChIKey of (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?
The InChIKey is UAJLVPBWQOKFJP-VGGYFRDESA-N. The full InChI is InChI=1S/C28H48N12O11/c1-2-3-4-5-6-7-8-9-10-47-26-17(13-41)49-27(20(43)18(26)36-40-32)50-24-14(34-38-30)11-15(35-39-31)25(23(24)46)51-28-22(45)21(44)19(42)16(48-28)12-33-37-29/h14-28,41-46H,2-13H2,1H3/t14-,15+,16-,17-,18-,19-,20-,21+,22-,23-,24+,25-,26-,27-,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 728.76 g/mol, XLogP of 2.28, 20 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 132535245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).