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

C25H52N6O9 — CID 162206160

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

(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2R,4S,6R)-4-amino-6-(4-amino-3-hydroxybutyl)-3-[(2R,3R,6S)-6-(aminomethyl)-3-(3-aminopropylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 162206160) has the molecular formula C25H52N6O9 and a molecular weight of 580.72 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2R,4S,6R)-4-amino-6-(4-amino-3-hydroxybutyl)-3-[(2R,3R,6S)-6-(aminomethyl)-3-(3-aminopropylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2R,4S,6R)-4-amino-6-(4-amino-3-hydroxybutyl)-3-[(2R,3R,6S)-6-(aminomethyl)-3-(3-aminopropylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
• PubChem CID: 162206160
• Molecular Formula: C25H52N6O9
• Molecular Weight: 580.72 g/mol
• Exact Mass: 580.38
• IUPAC Name: (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2R,4S,6R)-4-amino-6-(4-amino-3-hydroxybutyl)-3-[(2R,3R,6S)-6-(aminomethyl)-3-(3-aminopropylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
• SMILES: NCCCN[C@@H]1CC[C@@H](CN)O[C@@H]1OC1[C@@H](N)C[C@@H](CCC(O)CN)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H]1O
• InChI: InChI=1S/C25H52N6O9/c26-6-1-7-31-16-5-4-14(10-28)37-24(16)40-23-15(29)8-12(2-3-13(33)9-27)22(21(23)36)39-25-20(35)18(30)19(34)17(11-32)38-25/h12-25,31-36H,1-11,26-30H2/t12-,13?,14+,15+,16-,17-,18+,19-,20-,21-,22+,23?,24-,25-/m1/s1
• InChIKey: GBRFHBWUOZFFRQ-GEUTZRIWSA-N
• XLogP: -4.90
• TPSA: 280.20 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	580.72
LogP ≤ 5	-4.90
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2R,4S,6R)-4-amino-6-(4-amino-3-hydroxybutyl)-3-[(2R,3R,6S)-6-(aminomethyl)-3-(3-aminopropylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol (CID 162206160) is (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2R,4S,6R)-4-amino-6-(4-amino-3-hydroxybutyl)-3-[(2R,3R,6S)-6-(aminomethyl)-3-(3-aminopropylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol.

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

The canonical SMILES for (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2R,4S,6R)-4-amino-6-(4-amino-3-hydroxybutyl)-3-[(2R,3R,6S)-6-(aminomethyl)-3-(3-aminopropylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol is NCCCN[C@@H]1CC[C@@H](CN)O[C@@H]1OC1[C@@H](N)C[C@@H](CCC(O)CN)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H]1O.

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

The InChIKey is GBRFHBWUOZFFRQ-GEUTZRIWSA-N. The full InChI is InChI=1S/C25H52N6O9/c26-6-1-7-31-16-5-4-14(10-28)37-24(16)40-23-15(29)8-12(2-3-13(33)9-27)22(21(23)36)39-25-20(35)18(30)19(34)17(11-32)38-25/h12-25,31-36H,1-11,26-30H2/t12-,13?,14+,15+,16-,17-,18+,19-,20-,21-,22+,23?,24-,25-/m1/s1.

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

(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2R,4S,6R)-4-amino-6-(4-amino-3-hydroxybutyl)-3-[(2R,3R,6S)-6-(aminomethyl)-3-(3-aminopropylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 580.72 g/mol, XLogP of -4.90, 14 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2R,4S,6R)-4-amino-6-(4-amino-3-hydroxybutyl)-3-[(2R,3R,6S)-6-(aminomethyl)-3-(3-aminopropylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 162206160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).