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

C23H46N6O14 — CID 163097715

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

(2S,3R,4R,5S,6R)-5-amino-2-(aminomethyl)-6-[(2S,3R,4S,5R)-5-[(1R,2R,3R,4R,5S,6S)-3,5-diamino-2-[(2S,3S,4S,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-4,6-dihydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol (PubChem CID 163097715) has the molecular formula C23H46N6O14 and a molecular weight of 630.65 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-5-amino-2-(aminomethyl)-6-[(2S,3R,4S,5R)-5-[(1R,2R,3R,4R,5S,6S)-3,5-diamino-2-[(2S,3S,4S,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-4,6-dihydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol.

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6R)-5-amino-2-(aminomethyl)-6-[(2S,3R,4S,5R)-5-[(1R,2R,3R,4R,5S,6S)-3,5-diamino-2-[(2S,3S,4S,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-4,6-dihydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
• PubChem CID: 163097715
• Molecular Formula: C23H46N6O14
• Molecular Weight: 630.65 g/mol
• Exact Mass: 630.31
• IUPAC Name: (2S,3R,4R,5S,6R)-5-amino-2-(aminomethyl)-6-[(2S,3R,4S,5R)-5-[(1R,2R,3R,4R,5S,6S)-3,5-diamino-2-[(2S,3S,4S,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-4,6-dihydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
• SMILES: NC[C@@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](O)[C@@H](N)[C@@H](O)[C@@H](N)[C@H]3O[C@@H]3O[C@@H](CN)[C@@H](O)[C@@H](O)[C@@H]3N)O[C@H]2CO)[C@@H](N)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C23H46N6O14/c24-1-4-11(31)14(34)9(28)21(38-4)41-18-6(3-30)40-23(17(18)37)43-20-16(36)7(26)13(33)8(27)19(20)42-22-10(29)15(35)12(32)5(2-25)39-22/h4-23,30-37H,1-3,24-29H2/t4-,5-,6-,7-,8+,9-,10-,11-,12+,13+,14+,15-,16-,17-,18-,19+,20+,21+,22-,23+/m0/s1
• InChIKey: AQNVGROASUJDKE-SLKVDKTBSA-N
• XLogP: -9.92
• TPSA: 373.34 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	630.65
LogP ≤ 5	-9.92
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4R,5S,6R)-5-amino-2-(aminomethyl)-6-[(2S,3R,4S,5R)-5-[(1R,2R,3R,4R,5S,6S)-3,5-diamino-2-[(2S,3S,4S,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-4,6-dihydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol (CID 163097715) is (2S,3R,4R,5S,6R)-5-amino-2-(aminomethyl)-6-[(2S,3R,4S,5R)-5-[(1R,2R,3R,4R,5S,6S)-3,5-diamino-2-[(2S,3S,4S,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-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,3R,4R,5S,6R)-5-amino-2-(aminomethyl)-6-[(2S,3R,4S,5R)-5-[(1R,2R,3R,4R,5S,6S)-3,5-diamino-2-[(2S,3S,4S,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-4,6-dihydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?

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

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

The InChIKey is AQNVGROASUJDKE-SLKVDKTBSA-N. The full InChI is InChI=1S/C23H46N6O14/c24-1-4-11(31)14(34)9(28)21(38-4)41-18-6(3-30)40-23(17(18)37)43-20-16(36)7(26)13(33)8(27)19(20)42-22-10(29)15(35)12(32)5(2-25)39-22/h4-23,30-37H,1-3,24-29H2/t4-,5-,6-,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,3R,4R,5S,6R)-5-amino-2-(aminomethyl)-6-[(2S,3R,4S,5R)-5-[(1R,2R,3R,4R,5S,6S)-3,5-diamino-2-[(2S,3S,4S,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-4,6-dihydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?

(2S,3R,4R,5S,6R)-5-amino-2-(aminomethyl)-6-[(2S,3R,4S,5R)-5-[(1R,2R,3R,4R,5S,6S)-3,5-diamino-2-[(2S,3S,4S,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-4,6-dihydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol has a molecular weight of 630.65 g/mol, XLogP of -9.92, 9 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S,6R)-5-amino-2-(aminomethyl)-6-[(2S,3R,4S,5R)-5-[(1R,2R,3R,4R,5S,6S)-3,5-diamino-2-[(2S,3S,4S,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-4,6-dihydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol is sourced from PubChem (CID 163097715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).