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

C26H51N5O11 — CID 167670241

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

(2S,3S,4R,5R)-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1S)-1-(methylamino)ethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol (PubChem CID 167670241) has the molecular formula C26H51N5O11 and a molecular weight of 609.72 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1S)-1-(methylamino)ethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1S)-1-(methylamino)ethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol
• PubChem CID: 167670241
• Molecular Formula: C26H51N5O11
• Molecular Weight: 609.72 g/mol
• Exact Mass: 609.36
• IUPAC Name: (2S,3S,4R,5R)-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1S)-1-(methylamino)ethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol
• SMILES: CN[C@@H](C)[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](OC4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4C)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)O1
• InChI: InChI=1S/C26H51N5O11/c1-9-17(33)19(35)15(7-27)38-24(9)41-22-16(8-32)39-26(20(22)36)42-23-18(34)12(29)6-13(30)21(23)40-25-11(28)4-5-14(37-25)10(2)31-3/h9-26,31-36H,4-8,27-30H2,1-3H3/t9-,10+,11-,12-,13+,14+,15+,16-,17-,18+,19-,20-,21-,22-,23-,24?,25-,26+/m1/s1
• InChIKey: NTANKQXUPRFHCU-WLTYLWIMSA-N
• XLogP: -4.88
• TPSA: 272.64 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	609.72
LogP ≤ 5	-4.88
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4R,5R)-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1S)-1-(methylamino)ethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol (CID 167670241) is (2S,3S,4R,5R)-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1S)-1-(methylamino)ethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol.

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

The canonical SMILES for (2S,3S,4R,5R)-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1S)-1-(methylamino)ethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol is CN[C@@H](C)[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](OC4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4C)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)O1.

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

The InChIKey is NTANKQXUPRFHCU-WLTYLWIMSA-N. The full InChI is InChI=1S/C26H51N5O11/c1-9-17(33)19(35)15(7-27)38-24(9)41-22-16(8-32)39-26(20(22)36)42-23-18(34)12(29)6-13(30)21(23)40-25-11(28)4-5-14(37-25)10(2)31-3/h9-26,31-36H,4-8,27-30H2,1-3H3/t9-,10+,11-,12-,13+,14+,15+,16-,17-,18+,19-,20-,21-,22-,23-,24?,25-,26+/m1/s1.

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

(2S,3S,4R,5R)-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1S)-1-(methylamino)ethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol has a molecular weight of 609.72 g/mol, XLogP of -4.88, 10 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-[(1S)-1-(methylamino)ethyl]oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol is sourced from PubChem (CID 167670241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).