5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-6-(aminomethyl)-3-(3-aminopropylamino)-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-3,4-dihydroxypentan-2-one

C26H52N6O12 — CID 159878657

About 5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-6-(aminomethyl)-3-(3-aminopropylamino)-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-3,4-dihydroxypentan-2-one

5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-6-(aminomethyl)-3-(3-aminopropylamino)-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-3,4-dihydroxypentan-2-one (PubChem CID 159878657) has the molecular formula C26H52N6O12 and a molecular weight of 640.73 g/mol. Its IUPAC name is 5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-6-(aminomethyl)-3-(3-aminopropylamino)-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-3,4-dihydroxypentan-2-one.

Molecular Properties

• Compound Name: 5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-6-(aminomethyl)-3-(3-aminopropylamino)-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-3,4-dihydroxypentan-2-one
• PubChem CID: 159878657
• Molecular Formula: C26H52N6O12
• Molecular Weight: 640.73 g/mol
• Exact Mass: 640.36
• IUPAC Name: 5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-6-(aminomethyl)-3-(3-aminopropylamino)-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-3,4-dihydroxypentan-2-one
• SMILES: NCCCN[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](CC(=O)C(O)C(O)CN)C[C@@H]1N
• InChI: InChI=1S/C26H52N6O12/c27-2-1-3-32-12-6-13(34)16(8-29)41-25(12)44-24-11(30)4-10(5-14(35)19(37)15(36)7-28)23(22(24)40)43-26-21(39)18(31)20(38)17(9-33)42-26/h10-13,15-26,32-34,36-40H,1-9,27-31H2/t10-,11-,12+,13-,15?,16+,17+,18-,19?,20+,21+,22+,23-,24+,25+,26+/m0/s1
• InChIKey: CNJPGTWKXGGGEO-RYKVGVRYSA-N
• XLogP: -7.39
• TPSA: 337.73 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	640.73
LogP ≤ 5	-7.39
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-6-(aminomethyl)-3-(3-aminopropylamino)-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-3,4-dihydroxypentan-2-one (CID 159878657) is 5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-6-(aminomethyl)-3-(3-aminopropylamino)-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-3,4-dihydroxypentan-2-one.

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

The canonical SMILES for 5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-6-(aminomethyl)-3-(3-aminopropylamino)-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-3,4-dihydroxypentan-2-one is NCCCN[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](CC(=O)C(O)C(O)CN)C[C@@H]1N.

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

The InChIKey is CNJPGTWKXGGGEO-RYKVGVRYSA-N. The full InChI is InChI=1S/C26H52N6O12/c27-2-1-3-32-12-6-13(34)16(8-29)41-25(12)44-24-11(30)4-10(5-14(35)19(37)15(36)7-28)23(22(24)40)43-26-21(39)18(31)20(38)17(9-33)42-26/h10-13,15-26,32-34,36-40H,1-9,27-31H2/t10-,11-,12+,13-,15?,16+,17+,18-,19?,20+,21+,22+,23-,24+,25+,26+/m0/s1.

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

5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-6-(aminomethyl)-3-(3-aminopropylamino)-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-3,4-dihydroxypentan-2-one has a molecular weight of 640.73 g/mol, XLogP of -7.39, 15 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-6-(aminomethyl)-3-(3-aminopropylamino)-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-3,4-dihydroxypentan-2-one is sourced from PubChem (CID 159878657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).