(2S,3S,4R,5R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,4R,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-4,6-dihydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol

C23H46N6O12 — CID 168793358

About (2S,3S,4R,5R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,4R,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-4,6-dihydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol

(2S,3S,4R,5R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,4R,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-4,6-dihydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol (PubChem CID 168793358) has the molecular formula C23H46N6O12 and a molecular weight of 598.65 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,4R,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-4,6-dihydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,4R,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-4,6-dihydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
• PubChem CID: 168793358
• Molecular Formula: C23H46N6O12
• Molecular Weight: 598.65 g/mol
• Exact Mass: 598.32
• IUPAC Name: (2S,3S,4R,5R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,4R,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-4,6-dihydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
• SMILES: NC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)[C@H](O)[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](OC3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)O1
• InChI: InChI=1S/C23H46N6O12/c24-3-6-1-2-7(26)21(36-6)40-19-11(28)14(32)10(27)16(34)20(19)41-23-17(35)18(9(5-30)38-23)39-22-12(29)15(33)13(31)8(4-25)37-22/h6-23,30-35H,1-5,24-29H2/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15+,16-,17+,18+,19+,20+,21+,22?,23-/m0/s1
• InChIKey: OCVYCCUQKXOBEQ-OMAWMARPSA-N
• XLogP: -7.87
• TPSA: 332.88 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.65
LogP ≤ 5	-7.87
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,4R,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-4,6-dihydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?

The IUPAC name of (2S,3S,4R,5R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,4R,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-4,6-dihydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol (CID 168793358) is (2S,3S,4R,5R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,4R,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-4,6-dihydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol.

What is the SMILES notation for (2S,3S,4R,5R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,4R,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-4,6-dihydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?

The canonical SMILES for (2S,3S,4R,5R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,4R,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-4,6-dihydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol is NC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)[C@H](O)[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](OC3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)O1.

What is the InChIKey of (2S,3S,4R,5R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,4R,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-4,6-dihydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?

The InChIKey is OCVYCCUQKXOBEQ-OMAWMARPSA-N. The full InChI is InChI=1S/C23H46N6O12/c24-3-6-1-2-7(26)21(36-6)40-19-11(28)14(32)10(27)16(34)20(19)41-23-17(35)18(9(5-30)38-23)39-22-12(29)15(33)13(31)8(4-25)37-22/h6-23,30-35H,1-5,24-29H2/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15+,16-,17+,18+,19+,20+,21+,22?,23-/m0/s1.

What are the key properties of (2S,3S,4R,5R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,4R,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-4,6-dihydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?

(2S,3S,4R,5R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,4R,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-4,6-dihydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol has a molecular weight of 598.65 g/mol, XLogP of -7.87, 9 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,4R,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-4,6-dihydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol is sourced from PubChem (CID 168793358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).