[(2R,4R,5S)-2-[(4R,6R)-6-(5-aminopentoxy)-4-hydroxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-[(2S,4R)-4,5-dihydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid

C23H44N2O25S4 — CID 165021723

About [(2R,4R,5S)-2-[(4R,6R)-6-(5-aminopentoxy)-4-hydroxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-[(2S,4R)-4,5-dihydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid

[(2R,4R,5S)-2-[(4R,6R)-6-(5-aminopentoxy)-4-hydroxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-[(2S,4R)-4,5-dihydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid (PubChem CID 165021723) has the molecular formula C23H44N2O25S4 and a molecular weight of 876.86 g/mol. Its IUPAC name is [(2R,4R,5S)-2-[(4R,6R)-6-(5-aminopentoxy)-4-hydroxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-[(2S,4R)-4,5-dihydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid.

Molecular Properties

• Compound Name: [(2R,4R,5S)-2-[(4R,6R)-6-(5-aminopentoxy)-4-hydroxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-[(2S,4R)-4,5-dihydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
• PubChem CID: 165021723
• Molecular Formula: C23H44N2O25S4
• Molecular Weight: 876.86 g/mol
• Exact Mass: 876.11
• IUPAC Name: [(2R,4R,5S)-2-[(4R,6R)-6-(5-aminopentoxy)-4-hydroxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-[(2S,4R)-4,5-dihydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
• SMILES: CC1O[C@@H](O[C@@H]2C(COS(=O)(=O)O)O[C@H](OC3C(C)O[C@@H](OCCCCCN)C(OS(=O)(=O)O)[C@@H]3O)C(NS(=O)(=O)O)[C@H]2O)C(OS(=O)(=O)O)[C@H](O)C1O
• InChI: InChI=1S/C23H44N2O25S4/c1-9-13(26)15(28)19(49-53(36,37)38)23(44-9)48-18-11(8-43-52(33,34)35)46-21(12(14(18)27)25-51(30,31)32)47-17-10(2)45-22(42-7-5-3-4-6-24)20(16(17)29)50-54(39,40)41/h9-23,25-29H,3-8,24H2,1-2H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)/t9?,10?,11?,12?,13?,14-,15-,16-,17?,18-,19?,20?,21-,22-,23+/m1/s1
• InChIKey: LGKYZABFEIVPEG-XUHRYEKLSA-N
• XLogP: -5.48
• TPSA: 419.52 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.86
LogP ≤ 5	-5.48
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5S)-2-[(4R,6R)-6-(5-aminopentoxy)-4-hydroxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-[(2S,4R)-4,5-dihydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid?

The IUPAC name of [(2R,4R,5S)-2-[(4R,6R)-6-(5-aminopentoxy)-4-hydroxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-[(2S,4R)-4,5-dihydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid (CID 165021723) is [(2R,4R,5S)-2-[(4R,6R)-6-(5-aminopentoxy)-4-hydroxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-[(2S,4R)-4,5-dihydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid.

What is the SMILES notation for [(2R,4R,5S)-2-[(4R,6R)-6-(5-aminopentoxy)-4-hydroxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-[(2S,4R)-4,5-dihydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid?

The canonical SMILES for [(2R,4R,5S)-2-[(4R,6R)-6-(5-aminopentoxy)-4-hydroxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-[(2S,4R)-4,5-dihydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid is CC1O[C@@H](O[C@@H]2C(COS(=O)(=O)O)O[C@H](OC3C(C)O[C@@H](OCCCCCN)C(OS(=O)(=O)O)[C@@H]3O)C(NS(=O)(=O)O)[C@H]2O)C(OS(=O)(=O)O)[C@H](O)C1O.

What is the InChIKey of [(2R,4R,5S)-2-[(4R,6R)-6-(5-aminopentoxy)-4-hydroxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-[(2S,4R)-4,5-dihydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid?

The InChIKey is LGKYZABFEIVPEG-XUHRYEKLSA-N. The full InChI is InChI=1S/C23H44N2O25S4/c1-9-13(26)15(28)19(49-53(36,37)38)23(44-9)48-18-11(8-43-52(33,34)35)46-21(12(14(18)27)25-51(30,31)32)47-17-10(2)45-22(42-7-5-3-4-6-24)20(16(17)29)50-54(39,40)41/h9-23,25-29H,3-8,24H2,1-2H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)/t9?,10?,11?,12?,13?,14-,15-,16-,17?,18-,19?,20?,21-,22-,23+/m1/s1.

What are the key properties of [(2R,4R,5S)-2-[(4R,6R)-6-(5-aminopentoxy)-4-hydroxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-[(2S,4R)-4,5-dihydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid?

[(2R,4R,5S)-2-[(4R,6R)-6-(5-aminopentoxy)-4-hydroxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-[(2S,4R)-4,5-dihydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid has a molecular weight of 876.86 g/mol, XLogP of -5.48, 19 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5S)-2-[(4R,6R)-6-(5-aminopentoxy)-4-hydroxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-[(2S,4R)-4,5-dihydroxy-6-methyl-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid is sourced from PubChem (CID 165021723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).