(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(2S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol;phosphono dihydrogen phosphate

C12H28O18P2 — CID 158200555

About (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(2S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol;phosphono dihydrogen phosphate

(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(2S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol;phosphono dihydrogen phosphate (PubChem CID 158200555) has the molecular formula C12H28O18P2 and a molecular weight of 522.29 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(2S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol;phosphono dihydrogen phosphate.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(2S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol;phosphono dihydrogen phosphate
• PubChem CID: 158200555
• Molecular Formula: C12H28O18P2
• Molecular Weight: 522.29 g/mol
• Exact Mass: 522.08
• IUPAC Name: (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(2S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol;phosphono dihydrogen phosphate
• SMILES: O=P(O)(O)OP(=O)(O)O.OC[C@H]1O[C@H](O)C[C@@H](O)[C@@H]1O.OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C6H12O6.C6H12O5.H4O7P2/c7-1-2-3(8)4(9)5(10)6(11)12-2;7-2-4-6(10)3(8)1-5(9)11-4;1-8(2,3)7-9(4,5)6/h2-11H,1H2;3-10H,1-2H2;(H2,1,2,3)(H2,4,5,6)/t2-,3-,4+,5-,6+;3-,4-,5+,6+;/m11./s1
• InChIKey: GAWMPOVXKFXAML-YZYGMUEESA-N
• XLogP: -6.23
• TPSA: 324.82 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	522.29
LogP ≤ 5	-6.23
H-Bond Donors ≤ 5	13
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 (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(2S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol;phosphono dihydrogen phosphate?

The IUPAC name of (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(2S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol;phosphono dihydrogen phosphate (CID 158200555) is (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(2S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol;phosphono dihydrogen phosphate.

What is the SMILES notation for (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(2S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol;phosphono dihydrogen phosphate?

The canonical SMILES for (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(2S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol;phosphono dihydrogen phosphate is O=P(O)(O)OP(=O)(O)O.OC[C@H]1O[C@H](O)C[C@@H](O)[C@@H]1O.OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(2S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol;phosphono dihydrogen phosphate?

The InChIKey is GAWMPOVXKFXAML-YZYGMUEESA-N. The full InChI is InChI=1S/C6H12O6.C6H12O5.H4O7P2/c7-1-2-3(8)4(9)5(10)6(11)12-2;7-2-4-6(10)3(8)1-5(9)11-4;1-8(2,3)7-9(4,5)6/h2-11H,1H2;3-10H,1-2H2;(H2,1,2,3)(H2,4,5,6)/t2-,3-,4+,5-,6+;3-,4-,5+,6+;/m11./s1.

What are the key properties of (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(2S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol;phosphono dihydrogen phosphate?

(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(2S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol;phosphono dihydrogen phosphate has a molecular weight of 522.29 g/mol, XLogP of -6.23, 4 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(2S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol;phosphono dihydrogen phosphate is sourced from PubChem (CID 158200555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).