(2S,3R,4S,5S,6R)-4-amino-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-(2-piperazin-1-ylethoxy)cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol

C24H49N7O9 — CID 101229113

About (2S,3R,4S,5S,6R)-4-amino-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-(2-piperazin-1-ylethoxy)cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol

(2S,3R,4S,5S,6R)-4-amino-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-(2-piperazin-1-ylethoxy)cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 101229113) has the molecular formula C24H49N7O9 and a molecular weight of 579.70 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-4-amino-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-(2-piperazin-1-ylethoxy)cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-4-amino-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-(2-piperazin-1-ylethoxy)cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
• PubChem CID: 101229113
• Molecular Formula: C24H49N7O9
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.36
• IUPAC Name: (2S,3R,4S,5S,6R)-4-amino-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-(2-piperazin-1-ylethoxy)cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
• SMILES: NC[C@H]1O[C@H](O[C@@H]2[C@@H](OCCN3CCNCC3)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@@H](N)C[C@H]2N)[C@H](N)C[C@@H]1O
• InChI: InChI=1S/C24H49N7O9/c25-9-15-14(33)8-13(28)23(37-15)39-20-11(26)7-12(27)21(22(20)36-6-5-31-3-1-30-2-4-31)40-24-19(35)17(29)18(34)16(10-32)38-24/h11-24,30,32-35H,1-10,25-29H2/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20+,21-,22-,23-,24-/m1/s1
• InChIKey: GVGNEYAOGMLOCR-RTPCHOCZSA-N
• XLogP: -6.37
• TPSA: 272.44 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	-6.37
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-4-amino-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-(2-piperazin-1-ylethoxy)cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol?

The IUPAC name of (2S,3R,4S,5S,6R)-4-amino-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-(2-piperazin-1-ylethoxy)cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol (CID 101229113) is (2S,3R,4S,5S,6R)-4-amino-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-(2-piperazin-1-ylethoxy)cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-4-amino-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-(2-piperazin-1-ylethoxy)cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol?

The canonical SMILES for (2S,3R,4S,5S,6R)-4-amino-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-(2-piperazin-1-ylethoxy)cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol is NC[C@H]1O[C@H](O[C@@H]2[C@@H](OCCN3CCNCC3)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@@H](N)C[C@H]2N)[C@H](N)C[C@@H]1O.

What is the InChIKey of (2S,3R,4S,5S,6R)-4-amino-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-(2-piperazin-1-ylethoxy)cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol?

The InChIKey is GVGNEYAOGMLOCR-RTPCHOCZSA-N. The full InChI is InChI=1S/C24H49N7O9/c25-9-15-14(33)8-13(28)23(37-15)39-20-11(26)7-12(27)21(22(20)36-6-5-31-3-1-30-2-4-31)40-24-19(35)17(29)18(34)16(10-32)38-24/h11-24,30,32-35H,1-10,25-29H2/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20+,21-,22-,23-,24-/m1/s1.

What are the key properties of (2S,3R,4S,5S,6R)-4-amino-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-(2-piperazin-1-ylethoxy)cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol?

(2S,3R,4S,5S,6R)-4-amino-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-(2-piperazin-1-ylethoxy)cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 579.70 g/mol, XLogP of -6.37, 10 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-4-amino-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-(2-piperazin-1-ylethoxy)cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 101229113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).