(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

C46H80N20O28 — CID 161396462

About (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

(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 (PubChem CID 161396462) has the molecular formula C46H80N20O28 and a molecular weight of 1361.26 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 161396462
• Molecular Formula: C46H80N20O28
• Molecular Weight: 1361.26 g/mol
• Exact Mass: 1360.55
• IUPAC Name: (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
• SMILES: NC[C@@H]1O[C@H](O[C@@H]2C(O)[C@H](O[C@@H]3C(O)[C@H](N)CC(N)[C@H]3O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3N)O[C@@H]2CO)C(N)C(O)[C@@H]1O.[N-]=[N+]=NC[C@@H]1O[C@H](O[C@@H]2C(O)[C@H](O[C@@H]3C(O)[C@H](N=[N+]=[N-])CC(N=[N+]=[N-])[C@H]3O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3N=[N+]=[N-])O[C@@H]2CO)C(N=[N+]=[N-])C(O)[C@@H]1O
• InChI: InChI=1S/C23H35N15O14.C23H45N5O14/c24-34-29-2-7-13(42)15(44)10(32-37-27)21(47-7)51-19-9(4-40)49-23(17(19)46)52-20-12(41)5(30-35-25)1-6(31-36-26)18(20)50-22-11(33-38-28)16(45)14(43)8(3-39)48-22;24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,39-46H,1-4H2;5-23,29-36H,1-4,24-28H2/t2*5-,6?,7+,8?,9-,10?,11?,12?,13-,14-,15?,16-,17?,18-,19+,20-,21-,22-,23+/m11/s1
• InChIKey: VTQXRBFKKYJOFE-OEIRPSTCSA-N
• XLogP: -10.97
• TPSA: 808.34 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 38
• Rotatable Bonds: 23
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1361.26
LogP ≤ 5	-10.97
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	38

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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is NC[C@@H]1O[C@H](O[C@@H]2C(O)[C@H](O[C@@H]3C(O)[C@H](N)CC(N)[C@H]3O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3N)O[C@@H]2CO)C(N)C(O)[C@@H]1O.[N-]=[N+]=NC[C@@H]1O[C@H](O[C@@H]2C(O)[C@H](O[C@@H]3C(O)[C@H](N=[N+]=[N-])CC(N=[N+]=[N-])[C@H]3O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3N=[N+]=[N-])O[C@@H]2CO)C(N=[N+]=[N-])C(O)[C@@H]1O.

What is the InChIKey of (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?

The InChIKey is VTQXRBFKKYJOFE-OEIRPSTCSA-N. The full InChI is InChI=1S/C23H35N15O14.C23H45N5O14/c24-34-29-2-7-13(42)15(44)10(32-37-27)21(47-7)51-19-9(4-40)49-23(17(19)46)52-20-12(41)5(30-35-25)1-6(31-36-26)18(20)50-22-11(33-38-28)16(45)14(43)8(3-39)48-22;24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,39-46H,1-4H2;5-23,29-36H,1-4,24-28H2/t2*5-,6?,7+,8?,9-,10?,11?,12?,13-,14-,15?,16-,17?,18-,19+,20-,21-,22-,23+/m11/s1.

What are the key properties of (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?

(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 has a molecular weight of 1361.26 g/mol, XLogP of -10.97, 23 rotatable bonds, 21 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 161396462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).