(2R,3R)-2-[(1R,2S,3R,4S,6S)-4,6-diamino-3-[(2S,6S)-3-amino-6-[(1R)-1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

C21H43N5O7 — CID 168793362

About (2R,3R)-2-[(1R,2S,3R,4S,6S)-4,6-diamino-3-[(2S,6S)-3-amino-6-[(1R)-1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

(2R,3R)-2-[(1R,2S,3R,4S,6S)-4,6-diamino-3-[(2S,6S)-3-amino-6-[(1R)-1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol (PubChem CID 168793362) has the molecular formula C21H43N5O7 and a molecular weight of 477.60 g/mol. Its IUPAC name is (2R,3R)-2-[(1R,2S,3R,4S,6S)-4,6-diamino-3-[(2S,6S)-3-amino-6-[(1R)-1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol.

Molecular Properties

• Compound Name: (2R,3R)-2-[(1R,2S,3R,4S,6S)-4,6-diamino-3-[(2S,6S)-3-amino-6-[(1R)-1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
• PubChem CID: 168793362
• Molecular Formula: C21H43N5O7
• Molecular Weight: 477.60 g/mol
• Exact Mass: 477.32
• IUPAC Name: (2R,3R)-2-[(1R,2S,3R,4S,6S)-4,6-diamino-3-[(2S,6S)-3-amino-6-[(1R)-1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
• SMILES: CNC1[C@@H](O)[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3O[C@H]([C@@H](C)NC)CCC3N)[C@@H](N)C[C@@H]2N)OCC1(C)O
• InChI: InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/t9-,10?,11+,12+,13+,14+,15-,16-,17-,18?,19+,20-,21?/m1/s1
• InChIKey: CEAZRRDELHUEMR-BELZBBJHSA-N
• XLogP: -3.33
• TPSA: 199.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	477.60
LogP ≤ 5	-3.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2R,3R)-2-[(1R,2S,3R,4S,6S)-4,6-diamino-3-[(2S,6S)-3-amino-6-[(1R)-1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol (CID 168793362) is (2R,3R)-2-[(1R,2S,3R,4S,6S)-4,6-diamino-3-[(2S,6S)-3-amino-6-[(1R)-1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol.

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

The canonical SMILES for (2R,3R)-2-[(1R,2S,3R,4S,6S)-4,6-diamino-3-[(2S,6S)-3-amino-6-[(1R)-1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol is CNC1[C@@H](O)[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3O[C@H]([C@@H](C)NC)CCC3N)[C@@H](N)C[C@@H]2N)OCC1(C)O.

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

The InChIKey is CEAZRRDELHUEMR-BELZBBJHSA-N. The full InChI is InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/t9-,10?,11+,12+,13+,14+,15-,16-,17-,18?,19+,20-,21?/m1/s1.

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

(2R,3R)-2-[(1R,2S,3R,4S,6S)-4,6-diamino-3-[(2S,6S)-3-amino-6-[(1R)-1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol has a molecular weight of 477.60 g/mol, XLogP of -3.33, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2-[(1R,2S,3R,4S,6S)-4,6-diamino-3-[(2S,6S)-3-amino-6-[(1R)-1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol is sourced from PubChem (CID 168793362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).