2-[(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-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl]propanoic acid;hydrochloride

C21H40ClN3O15 — CID 141364525

About 2-[(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-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl]propanoic acid;hydrochloride

2-[(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-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl]propanoic acid;hydrochloride (PubChem CID 141364525) has the molecular formula C21H40ClN3O15 and a molecular weight of 610.01 g/mol. Its IUPAC name is 2-[(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-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[(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-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl]propanoic acid;hydrochloride
• PubChem CID: 141364525
• Molecular Formula: C21H40ClN3O15
• Molecular Weight: 610.01 g/mol
• Exact Mass: 609.21
• IUPAC Name: 2-[(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-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl]propanoic acid;hydrochloride
• SMILES: CC(C(=O)O)[C@]1(CO)O[C@H](OC2[C@@H](CO)O[C@@H](OC3[C@@H](CO)O[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)[C@H]2O)[C@H](N)[C@@H](O)C1O.Cl
• InChI: InChI=1S/C21H39N3O15.ClH/c1-5(17(32)33)21(4-27)16(31)13(30)10(24)20(39-21)38-15-7(3-26)36-19(9(23)12(15)29)37-14-6(2-25)35-18(34)8(22)11(14)28;/h5-16,18-20,25-31,34H,2-4,22-24H2,1H3,(H,32,33);1H/t5?,6-,7-,8-,9-,10-,11-,12-,13-,14?,15?,16?,18-,19+,20+,21+;/m1./s1
• InChIKey: YRWJQECZDNDSJG-YTHIFLKESA-N
• XLogP: -7.16
• TPSA: 323.35 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.01
LogP ≤ 5	-7.16
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-[(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-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl]propanoic acid;hydrochloride?

The IUPAC name of 2-[(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-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl]propanoic acid;hydrochloride (CID 141364525) is 2-[(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-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl]propanoic acid;hydrochloride.

What is the SMILES notation for 2-[(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-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl]propanoic acid;hydrochloride?

The canonical SMILES for 2-[(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-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl]propanoic acid;hydrochloride is CC(C(=O)O)[C@]1(CO)O[C@H](OC2[C@@H](CO)O[C@@H](OC3[C@@H](CO)O[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)[C@H]2O)[C@H](N)[C@@H](O)C1O.Cl.

What is the InChIKey of 2-[(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-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl]propanoic acid;hydrochloride?

The InChIKey is YRWJQECZDNDSJG-YTHIFLKESA-N. The full InChI is InChI=1S/C21H39N3O15.ClH/c1-5(17(32)33)21(4-27)16(31)13(30)10(24)20(39-21)38-15-7(3-26)36-19(9(23)12(15)29)37-14-6(2-25)35-18(34)8(22)11(14)28;/h5-16,18-20,25-31,34H,2-4,22-24H2,1H3,(H,32,33);1H/t5?,6-,7-,8-,9-,10-,11-,12-,13-,14?,15?,16?,18-,19+,20+,21+;/m1./s1.

What are the key properties of 2-[(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-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl]propanoic acid;hydrochloride?

2-[(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-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl]propanoic acid;hydrochloride has a molecular weight of 610.01 g/mol, XLogP of -7.16, 9 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(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-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 141364525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).