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

C20H37NO20S3 — CID 165065821

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

[(2R,4R,5S)-5-[(2S,4S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxy-4-hydroxy-2-[(4R,6S)-4-hydroxy-2,6-dimethyl-5-sulfooxyoxan-3-yl]oxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid (PubChem CID 165065821) has the molecular formula C20H37NO20S3 and a molecular weight of 707.70 g/mol. Its IUPAC name is [(2R,4R,5S)-5-[(2S,4S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxy-4-hydroxy-2-[(4R,6S)-4-hydroxy-2,6-dimethyl-5-sulfooxyoxan-3-yl]oxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid.

Molecular Properties

• Compound Name: [(2R,4R,5S)-5-[(2S,4S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxy-4-hydroxy-2-[(4R,6S)-4-hydroxy-2,6-dimethyl-5-sulfooxyoxan-3-yl]oxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
• PubChem CID: 165065821
• Molecular Formula: C20H37NO20S3
• Molecular Weight: 707.70 g/mol
• Exact Mass: 707.11
• IUPAC Name: [(2R,4R,5S)-5-[(2S,4S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxy-4-hydroxy-2-[(4R,6S)-4-hydroxy-2,6-dimethyl-5-sulfooxyoxan-3-yl]oxy-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](C)C(OS(=O)(=O)O)[C@@H]3O)C(NS(=O)(=O)O)[C@H]2O)C(C)[C@H](O)C1O
• InChI: InChI=1S/C20H37NO20S3/c1-6-12(22)13(23)7(2)37-19(6)40-18-10(5-35-43(29,30)31)38-20(11(14(18)24)21-42(26,27)28)39-16-8(3)36-9(4)17(15(16)25)41-44(32,33)34/h6-25H,5H2,1-4H3,(H,26,27,28)(H,29,30,31)(H,32,33,34)/t6?,7?,8?,9-,10?,11?,12-,13?,14+,15+,16?,17?,18+,19-,20+/m0/s1
• InChIKey: RYDSMZYSHOAYPI-FZCXZMJASA-N
• XLogP: -4.12
• TPSA: 320.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.70
LogP ≤ 5	-4.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,4R,5S)-5-[(2S,4S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxy-4-hydroxy-2-[(4R,6S)-4-hydroxy-2,6-dimethyl-5-sulfooxyoxan-3-yl]oxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid (CID 165065821) is [(2R,4R,5S)-5-[(2S,4S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxy-4-hydroxy-2-[(4R,6S)-4-hydroxy-2,6-dimethyl-5-sulfooxyoxan-3-yl]oxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid.

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

The canonical SMILES for [(2R,4R,5S)-5-[(2S,4S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxy-4-hydroxy-2-[(4R,6S)-4-hydroxy-2,6-dimethyl-5-sulfooxyoxan-3-yl]oxy-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](C)C(OS(=O)(=O)O)[C@@H]3O)C(NS(=O)(=O)O)[C@H]2O)C(C)[C@H](O)C1O.

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

The InChIKey is RYDSMZYSHOAYPI-FZCXZMJASA-N. The full InChI is InChI=1S/C20H37NO20S3/c1-6-12(22)13(23)7(2)37-19(6)40-18-10(5-35-43(29,30)31)38-20(11(14(18)24)21-42(26,27)28)39-16-8(3)36-9(4)17(15(16)25)41-44(32,33)34/h6-25H,5H2,1-4H3,(H,26,27,28)(H,29,30,31)(H,32,33,34)/t6?,7?,8?,9-,10?,11?,12-,13?,14+,15+,16?,17?,18+,19-,20+/m0/s1.

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

[(2R,4R,5S)-5-[(2S,4S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxy-4-hydroxy-2-[(4R,6S)-4-hydroxy-2,6-dimethyl-5-sulfooxyoxan-3-yl]oxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid has a molecular weight of 707.70 g/mol, XLogP of -4.12, 11 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5S)-5-[(2S,4S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxy-4-hydroxy-2-[(4R,6S)-4-hydroxy-2,6-dimethyl-5-sulfooxyoxan-3-yl]oxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid is sourced from PubChem (CID 165065821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).