(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-2-(4-sulfanylbutylamino)oxane-3,4-diol

C22H44N4O13S — CID 141238313

About (2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-2-(4-sulfanylbutylamino)oxane-3,4-diol

(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-2-(4-sulfanylbutylamino)oxane-3,4-diol (PubChem CID 141238313) has the molecular formula C22H44N4O13S and a molecular weight of 604.68 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-2-(4-sulfanylbutylamino)oxane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-2-(4-sulfanylbutylamino)oxane-3,4-diol
• PubChem CID: 141238313
• Molecular Formula: C22H44N4O13S
• Molecular Weight: 604.68 g/mol
• Exact Mass: 604.26
• IUPAC Name: (2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-2-(4-sulfanylbutylamino)oxane-3,4-diol
• SMILES: N[C@H]1[C@H](OC2[C@@H](CO)O[C@@H](O)[C@H](N)[C@H]2O)O[C@H](CO)C(O[C@H]2O[C@@](CO)(NCCCCS)C(O)[C@H](O)[C@H]2N)[C@@H]1O
• InChI: InChI=1S/C22H44N4O13S/c23-10-13(30)16(8(5-27)35-19(10)34)37-20-11(24)14(31)17(9(6-28)36-20)38-21-12(25)15(32)18(33)22(7-29,39-21)26-3-1-2-4-40/h8-21,26-34,40H,1-7,23-25H2/t8-,9-,10-,11-,12-,13-,14-,15-,16?,17?,18?,19-,20+,21+,22-/m1/s1
• InChIKey: FVXIFPMNGFJYFN-CXVCSVHUSA-N
• XLogP: -7.05
• TPSA: 298.08 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	604.68
LogP ≤ 5	-7.05
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-2-(4-sulfanylbutylamino)oxane-3,4-diol?

The IUPAC name of (2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-2-(4-sulfanylbutylamino)oxane-3,4-diol (CID 141238313) is (2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-2-(4-sulfanylbutylamino)oxane-3,4-diol.

What is the SMILES notation for (2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-2-(4-sulfanylbutylamino)oxane-3,4-diol?

The canonical SMILES for (2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-2-(4-sulfanylbutylamino)oxane-3,4-diol is N[C@H]1[C@H](OC2[C@@H](CO)O[C@@H](O)[C@H](N)[C@H]2O)O[C@H](CO)C(O[C@H]2O[C@@](CO)(NCCCCS)C(O)[C@H](O)[C@H]2N)[C@@H]1O.

What is the InChIKey of (2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-2-(4-sulfanylbutylamino)oxane-3,4-diol?

The InChIKey is FVXIFPMNGFJYFN-CXVCSVHUSA-N. The full InChI is InChI=1S/C22H44N4O13S/c23-10-13(30)16(8(5-27)35-19(10)34)37-20-11(24)14(31)17(9(6-28)36-20)38-21-12(25)15(32)18(33)22(7-29,39-21)26-3-1-2-4-40/h8-21,26-34,40H,1-7,23-25H2/t8-,9-,10-,11-,12-,13-,14-,15-,16?,17?,18?,19-,20+,21+,22-/m1/s1.

What are the key properties of (2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-2-(4-sulfanylbutylamino)oxane-3,4-diol?

(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-2-(4-sulfanylbutylamino)oxane-3,4-diol has a molecular weight of 604.68 g/mol, XLogP of -7.05, 12 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-2-(4-sulfanylbutylamino)oxane-3,4-diol is sourced from PubChem (CID 141238313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).