[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2,3-dihydroxypropyl hydrogen phosphate

C21H39O21P — CID 91854803

About [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2,3-dihydroxypropyl hydrogen phosphate

[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2,3-dihydroxypropyl hydrogen phosphate (PubChem CID 91854803) has the molecular formula C21H39O21P and a molecular weight of 658.50 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2,3-dihydroxypropyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2,3-dihydroxypropyl hydrogen phosphate
• PubChem CID: 91854803
• Molecular Formula: C21H39O21P
• Molecular Weight: 658.50 g/mol
• Exact Mass: 658.17
• IUPAC Name: [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2,3-dihydroxypropyl hydrogen phosphate
• SMILES: O=P(O)(OCC(O)CO)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)O[C@@H]2CO)O[C@H](CO)[C@H]1O
• InChI: InChI=1S/C21H39O21P/c22-1-6(26)5-36-43(34,35)42-17-11(28)8(3-24)39-21(15(17)32)40-16-9(4-25)37-19(33)18(14(16)31)41-20-13(30)12(29)10(27)7(2-23)38-20/h6-33H,1-5H2,(H,34,35)/t6?,7-,8-,9-,10-,11-,12+,13-,14+,15-,16+,17+,18-,19-,20-,21+/m1/s1
• InChIKey: XNPBCPVTSBPGHI-XBVQVZJWSA-N
• XLogP: -8.08
• TPSA: 344.67 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.50
LogP ≤ 5	-8.08
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2,3-dihydroxypropyl hydrogen phosphate?

The IUPAC name of [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2,3-dihydroxypropyl hydrogen phosphate (CID 91854803) is [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2,3-dihydroxypropyl hydrogen phosphate.

What is the SMILES notation for [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2,3-dihydroxypropyl hydrogen phosphate?

The canonical SMILES for [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2,3-dihydroxypropyl hydrogen phosphate is O=P(O)(OCC(O)CO)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)O[C@@H]2CO)O[C@H](CO)[C@H]1O.

What is the InChIKey of [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2,3-dihydroxypropyl hydrogen phosphate?

The InChIKey is XNPBCPVTSBPGHI-XBVQVZJWSA-N. The full InChI is InChI=1S/C21H39O21P/c22-1-6(26)5-36-43(34,35)42-17-11(28)8(3-24)39-21(15(17)32)40-16-9(4-25)37-19(33)18(14(16)31)41-20-13(30)12(29)10(27)7(2-23)38-20/h6-33H,1-5H2,(H,34,35)/t6?,7-,8-,9-,10-,11-,12+,13-,14+,15-,16+,17+,18-,19-,20-,21+/m1/s1.

What are the key properties of [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2,3-dihydroxypropyl hydrogen phosphate?

[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2,3-dihydroxypropyl hydrogen phosphate has a molecular weight of 658.50 g/mol, XLogP of -8.08, 13 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2,3-dihydroxypropyl hydrogen phosphate is sourced from PubChem (CID 91854803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).