[(2R,3R,4S,5S,6R)-6-[(2R,3R,4S,5S,6R)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[(2R,3S,4R,5R,6R)-2,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trisulfooxyoxan-2-yl]methyl dihydrogen phosphate

C18H33O49PS10 — CID 71474556

About [(2R,3R,4S,5S,6R)-6-[(2R,3R,4S,5S,6R)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[(2R,3S,4R,5R,6R)-2,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trisulfooxyoxan-2-yl]methyl dihydrogen phosphate

[(2R,3R,4S,5S,6R)-6-[(2R,3R,4S,5S,6R)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[(2R,3S,4R,5R,6R)-2,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trisulfooxyoxan-2-yl]methyl dihydrogen phosphate (PubChem CID 71474556) has the molecular formula C18H33O49PS10 and a molecular weight of 1385.06 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-6-[(2R,3R,4S,5S,6R)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[(2R,3S,4R,5R,6R)-2,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trisulfooxyoxan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-6-[(2R,3R,4S,5S,6R)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[(2R,3S,4R,5R,6R)-2,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trisulfooxyoxan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 71474556
• Molecular Formula: C18H33O49PS10
• Molecular Weight: 1385.06 g/mol
• Exact Mass: 1383.70
• IUPAC Name: [(2R,3R,4S,5S,6R)-6-[(2R,3R,4S,5S,6R)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[(2R,3S,4R,5R,6R)-2,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trisulfooxyoxan-2-yl]methyl dihydrogen phosphate
• SMILES: O=P(O)(O)OC[C@H]1O[C@H](O[C@@H]2[C@H](OS(=O)(=O)O)[C@@H](O[C@@H]3[C@@H](OS(=O)(=O)O)O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]3OS(=O)(=O)O)O[C@H](COS(=O)(=O)O)[C@H]2OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O
• InChI: InChI=1S/C18H33O49PS10/c19-68(20,21)52-1-4-8(61-72(31,32)33)12(64-75(40,41)42)15(66-77(46,47)48)17(55-4)58-10-7(60-71(28,29)30)5(2-53-69(22,23)24)56-16(14(10)65-76(43,44)45)59-13-11(63-74(37,38)39)9(62-73(34,35)36)6(3-54-70(25,26)27)57-18(13)67-78(49,50)51/h4-18H,1-3H2,(H2,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16-,17-,18-/m1/s1
• InChIKey: RIYITPRTNFEGIA-KAQAXOKWSA-N
• XLogP: -9.19
• TPSA: 748.91 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 37
• Rotatable Bonds: 29
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1385.06
LogP ≤ 5	-9.19
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	37

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 [(2R,3R,4S,5S,6R)-6-[(2R,3R,4S,5S,6R)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[(2R,3S,4R,5R,6R)-2,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trisulfooxyoxan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2R,3R,4S,5S,6R)-6-[(2R,3R,4S,5S,6R)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[(2R,3S,4R,5R,6R)-2,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trisulfooxyoxan-2-yl]methyl dihydrogen phosphate (CID 71474556) is [(2R,3R,4S,5S,6R)-6-[(2R,3R,4S,5S,6R)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[(2R,3S,4R,5R,6R)-2,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trisulfooxyoxan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2R,3R,4S,5S,6R)-6-[(2R,3R,4S,5S,6R)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[(2R,3S,4R,5R,6R)-2,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trisulfooxyoxan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2R,3R,4S,5S,6R)-6-[(2R,3R,4S,5S,6R)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[(2R,3S,4R,5R,6R)-2,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trisulfooxyoxan-2-yl]methyl dihydrogen phosphate is O=P(O)(O)OC[C@H]1O[C@H](O[C@@H]2[C@H](OS(=O)(=O)O)[C@@H](O[C@@H]3[C@@H](OS(=O)(=O)O)O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]3OS(=O)(=O)O)O[C@H](COS(=O)(=O)O)[C@H]2OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O.

What is the InChIKey of [(2R,3R,4S,5S,6R)-6-[(2R,3R,4S,5S,6R)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[(2R,3S,4R,5R,6R)-2,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trisulfooxyoxan-2-yl]methyl dihydrogen phosphate?

The InChIKey is RIYITPRTNFEGIA-KAQAXOKWSA-N. The full InChI is InChI=1S/C18H33O49PS10/c19-68(20,21)52-1-4-8(61-72(31,32)33)12(64-75(40,41)42)15(66-77(46,47)48)17(55-4)58-10-7(60-71(28,29)30)5(2-53-69(22,23)24)56-16(14(10)65-76(43,44)45)59-13-11(63-74(37,38)39)9(62-73(34,35)36)6(3-54-70(25,26)27)57-18(13)67-78(49,50)51/h4-18H,1-3H2,(H2,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16-,17-,18-/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6R)-6-[(2R,3R,4S,5S,6R)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[(2R,3S,4R,5R,6R)-2,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trisulfooxyoxan-2-yl]methyl dihydrogen phosphate?

[(2R,3R,4S,5S,6R)-6-[(2R,3R,4S,5S,6R)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[(2R,3S,4R,5R,6R)-2,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trisulfooxyoxan-2-yl]methyl dihydrogen phosphate has a molecular weight of 1385.06 g/mol, XLogP of -9.19, 29 rotatable bonds, 12 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-6-[(2R,3R,4S,5S,6R)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[(2R,3S,4R,5R,6R)-2,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trisulfooxyoxan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 71474556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).