[(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-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxyoxan-3-yl] dihydrogen phosphate

C17H31O18P — CID 91857905

About [(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-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxyoxan-3-yl] dihydrogen phosphate

[(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-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxyoxan-3-yl] dihydrogen phosphate (PubChem CID 91857905) has the molecular formula C17H31O18P and a molecular weight of 554.39 g/mol. Its IUPAC name is [(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-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxyoxan-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(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-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxyoxan-3-yl] dihydrogen phosphate
• PubChem CID: 91857905
• Molecular Formula: C17H31O18P
• Molecular Weight: 554.39 g/mol
• Exact Mass: 554.12
• IUPAC Name: [(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-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxyoxan-3-yl] dihydrogen phosphate
• SMILES: O=P(O)(O)O[C@H]1C(O)OC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)C1O
• InChI: InChI=1S/C17H31O18P/c18-1-4-7(20)10(23)11(24)16(31-4)34-13-8(21)5(2-19)32-17(12(13)25)33-6-3-30-15(26)14(9(6)22)35-36(27,28)29/h4-26H,1-3H2,(H2,27,28,29)/t4-,5-,6-,7+,8+,9?,10+,11-,12-,13+,14-,15?,16+,17+/m1/s1
• InChIKey: GLYHAGRNGKJUJN-JIEYNBPKSA-N
• XLogP: -6.82
• TPSA: 294.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	554.39
LogP ≤ 5	-6.82
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxyoxan-3-yl] dihydrogen phosphate?

The IUPAC name of [(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-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxyoxan-3-yl] dihydrogen phosphate (CID 91857905) is [(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-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxyoxan-3-yl] dihydrogen phosphate.

What is the SMILES notation for [(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-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxyoxan-3-yl] dihydrogen phosphate?

The canonical SMILES for [(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-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxyoxan-3-yl] dihydrogen phosphate is O=P(O)(O)O[C@H]1C(O)OC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)C1O.

What is the InChIKey of [(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-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxyoxan-3-yl] dihydrogen phosphate?

The InChIKey is GLYHAGRNGKJUJN-JIEYNBPKSA-N. The full InChI is InChI=1S/C17H31O18P/c18-1-4-7(20)10(23)11(24)16(31-4)34-13-8(21)5(2-19)32-17(12(13)25)33-6-3-30-15(26)14(9(6)22)35-36(27,28)29/h4-26H,1-3H2,(H2,27,28,29)/t4-,5-,6-,7+,8+,9?,10+,11-,12-,13+,14-,15?,16+,17+/m1/s1.

What are the key properties of [(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-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxyoxan-3-yl] dihydrogen phosphate?

[(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-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxyoxan-3-yl] dihydrogen phosphate has a molecular weight of 554.39 g/mol, XLogP of -6.82, 8 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(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-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxyoxan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 91857905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).