(2S)-2-amino-3-[(2R,3R,4S,5R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-phosphonooxyoxan-2-yl]oxypropanoic acid

C20H36NO23PS — CID 101206305

About (2S)-2-amino-3-[(2R,3R,4S,5R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-phosphonooxyoxan-2-yl]oxypropanoic acid

(2S)-2-amino-3-[(2R,3R,4S,5R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-phosphonooxyoxan-2-yl]oxypropanoic acid (PubChem CID 101206305) has the molecular formula C20H36NO23PS and a molecular weight of 721.53 g/mol. Its IUPAC name is (2S)-2-amino-3-[(2R,3R,4S,5R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-phosphonooxyoxan-2-yl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[(2R,3R,4S,5R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-phosphonooxyoxan-2-yl]oxypropanoic acid
• PubChem CID: 101206305
• Molecular Formula: C20H36NO23PS
• Molecular Weight: 721.53 g/mol
• Exact Mass: 721.11
• IUPAC Name: (2S)-2-amino-3-[(2R,3R,4S,5R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-phosphonooxyoxan-2-yl]oxypropanoic acid
• SMILES: N[C@@H](CO[C@@H]1OC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1OP(=O)(O)O)C(=O)O
• InChI: InChI=1S/C20H36NO23PS/c21-5(17(29)30)2-37-20-16(44-45(31,32)33)11(25)7(3-38-20)41-19-14(28)15(10(24)6(1-22)40-19)43-18-13(27)12(26)9(23)8(42-18)4-39-46(34,35)36/h5-16,18-20,22-28H,1-4,21H2,(H,29,30)(H2,31,32,33)(H,34,35,36)/t5-,6+,7+,8+,9-,10-,11-,12-,13+,14+,15-,16+,18-,19-,20+/m0/s1
• InChIKey: QYSDQMRYVRUNOE-HGRZOAGASA-N
• XLogP: -7.55
• TPSA: 390.67 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	721.53
LogP ≤ 5	-7.55
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(2R,3R,4S,5R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-phosphonooxyoxan-2-yl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[(2R,3R,4S,5R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-phosphonooxyoxan-2-yl]oxypropanoic acid (CID 101206305) is (2S)-2-amino-3-[(2R,3R,4S,5R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-phosphonooxyoxan-2-yl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[(2R,3R,4S,5R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-phosphonooxyoxan-2-yl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[(2R,3R,4S,5R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-phosphonooxyoxan-2-yl]oxypropanoic acid is N[C@@H](CO[C@@H]1OC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1OP(=O)(O)O)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[(2R,3R,4S,5R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-phosphonooxyoxan-2-yl]oxypropanoic acid?

The InChIKey is QYSDQMRYVRUNOE-HGRZOAGASA-N. The full InChI is InChI=1S/C20H36NO23PS/c21-5(17(29)30)2-37-20-16(44-45(31,32)33)11(25)7(3-38-20)41-19-14(28)15(10(24)6(1-22)40-19)43-18-13(27)12(26)9(23)8(42-18)4-39-46(34,35)36/h5-16,18-20,22-28H,1-4,21H2,(H,29,30)(H2,31,32,33)(H,34,35,36)/t5-,6+,7+,8+,9-,10-,11-,12-,13+,14+,15-,16+,18-,19-,20+/m0/s1.

What are the key properties of (2S)-2-amino-3-[(2R,3R,4S,5R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-phosphonooxyoxan-2-yl]oxypropanoic acid?

(2S)-2-amino-3-[(2R,3R,4S,5R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-phosphonooxyoxan-2-yl]oxypropanoic acid has a molecular weight of 721.53 g/mol, XLogP of -7.55, 14 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[(2R,3R,4S,5R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-phosphonooxyoxan-2-yl]oxypropanoic acid is sourced from PubChem (CID 101206305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).