(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4-amino-3-[(2R,3R,5S,6R)-3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol

C25H53N7O11 — CID 67891873

About (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4-amino-3-[(2R,3R,5S,6R)-3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol

(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4-amino-3-[(2R,3R,5S,6R)-3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 67891873) has the molecular formula C25H53N7O11 and a molecular weight of 627.74 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4-amino-3-[(2R,3R,5S,6R)-3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4-amino-3-[(2R,3R,5S,6R)-3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
• PubChem CID: 67891873
• Molecular Formula: C25H53N7O11
• Molecular Weight: 627.74 g/mol
• Exact Mass: 627.38
• IUPAC Name: (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4-amino-3-[(2R,3R,5S,6R)-3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
• SMILES: NCCC(O)CN[C@@H]1C[C@H](O)[C@@H](CN)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H](NCC(O)CN)C[C@@H]1N
• InChI: InChI=1S/C25H53N7O11/c26-2-1-10(34)7-32-14-4-15(36)16(6-28)40-24(14)42-22-12(29)3-13(31-8-11(35)5-27)23(21(22)39)43-25-20(38)18(30)19(37)17(9-33)41-25/h10-25,31-39H,1-9,26-30H2/t10?,11?,12-,13+,14+,15-,16+,17+,18-,19+,20+,21-,22+,23-,24+,25+/m0/s1
• InChIKey: IQFYGPCCPPSDFI-OCRKEXGYSA-N
• XLogP: -8.00
• TPSA: 332.69 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	627.74
LogP ≤ 5	-8.00
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4-amino-3-[(2R,3R,5S,6R)-3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol (CID 67891873) is (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4-amino-3-[(2R,3R,5S,6R)-3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol.

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

The canonical SMILES for (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4-amino-3-[(2R,3R,5S,6R)-3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol is NCCC(O)CN[C@@H]1C[C@H](O)[C@@H](CN)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H](NCC(O)CN)C[C@@H]1N.

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

The InChIKey is IQFYGPCCPPSDFI-OCRKEXGYSA-N. The full InChI is InChI=1S/C25H53N7O11/c26-2-1-10(34)7-32-14-4-15(36)16(6-28)40-24(14)42-22-12(29)3-13(31-8-11(35)5-27)23(21(22)39)43-25-20(38)18(30)19(37)17(9-33)41-25/h10-25,31-39H,1-9,26-30H2/t10?,11?,12-,13+,14+,15-,16+,17+,18-,19+,20+,21-,22+,23-,24+,25+/m0/s1.

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

(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4-amino-3-[(2R,3R,5S,6R)-3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 627.74 g/mol, XLogP of -8.00, 15 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4-amino-3-[(2R,3R,5S,6R)-3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 67891873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).