[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate

C15H29O16P — CID 91853856

About [(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate

[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate (PubChem CID 91853856) has the molecular formula C15H29O16P and a molecular weight of 496.36 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 91853856
• Molecular Formula: C15H29O16P
• Molecular Weight: 496.36 g/mol
• Exact Mass: 496.12
• IUPAC Name: [(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
• SMILES: O=P(O)(O)OC[C@H]1O[C@H](O[C@H]2[C@@H](OCC(O)CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C15H29O16P/c16-1-5(18)3-27-15-13(11(22)8(19)6(2-17)29-15)31-14-12(23)10(21)9(20)7(30-14)4-28-32(24,25)26/h5-23H,1-4H2,(H2,24,25,26)/t5?,6-,7-,8-,9+,10+,11+,12-,13-,14-,15+/m1/s1
• InChIKey: FLPQXKCGMYOKDV-ZCSKRURTSA-N
• XLogP: -5.90
• TPSA: 265.52 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	496.36
LogP ≤ 5	-5.90
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate (CID 91853856) is [(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate is O=P(O)(O)OC[C@H]1O[C@H](O[C@H]2[C@@H](OCC(O)CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate?

The InChIKey is FLPQXKCGMYOKDV-ZCSKRURTSA-N. The full InChI is InChI=1S/C15H29O16P/c16-1-5(18)3-27-15-13(11(22)8(19)6(2-17)29-15)31-14-12(23)10(21)9(20)7(30-14)4-28-32(24,25)26/h5-23H,1-4H2,(H2,24,25,26)/t5?,6-,7-,8-,9+,10+,11+,12-,13-,14-,15+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate?

[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate has a molecular weight of 496.36 g/mol, XLogP of -5.90, 10 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 91853856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).