[(2R,3R,5S,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] phosphono hydrogen phosphate

C6H14O13P2 — CID 57483307

About [(2R,3R,5S,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] phosphono hydrogen phosphate

[(2R,3R,5S,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] phosphono hydrogen phosphate (PubChem CID 57483307) has the molecular formula C6H14O13P2 and a molecular weight of 356.11 g/mol. Its IUPAC name is [(2R,3R,5S,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,5S,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] phosphono hydrogen phosphate
• PubChem CID: 57483307
• Molecular Formula: C6H14O13P2
• Molecular Weight: 356.11 g/mol
• Exact Mass: 355.99
• IUPAC Name: [(2R,3R,5S,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] phosphono hydrogen phosphate
• SMILES: O=P(O)(O)OP(=O)(O)OC1(O)[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C6H14O13P2/c7-1-2(8)4(10)6(12,5(11)3(1)9)18-21(16,17)19-20(13,14)15/h1-5,7-12H,(H,16,17)(H2,13,14,15)/t1?,2-,3+,4-,5-,6?/m1/s1
• InChIKey: BUTALXQCDMFPRC-GCVPSNMTSA-N
• XLogP: -4.28
• TPSA: 234.67 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	356.11
LogP ≤ 5	-4.28
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] phosphono hydrogen phosphate?

The IUPAC name of [(2R,3R,5S,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] phosphono hydrogen phosphate (CID 57483307) is [(2R,3R,5S,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] phosphono hydrogen phosphate.

What is the SMILES notation for [(2R,3R,5S,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] phosphono hydrogen phosphate?

The canonical SMILES for [(2R,3R,5S,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] phosphono hydrogen phosphate is O=P(O)(O)OP(=O)(O)OC1(O)[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R,3R,5S,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] phosphono hydrogen phosphate?

The InChIKey is BUTALXQCDMFPRC-GCVPSNMTSA-N. The full InChI is InChI=1S/C6H14O13P2/c7-1-2(8)4(10)6(12,5(11)3(1)9)18-21(16,17)19-20(13,14)15/h1-5,7-12H,(H,16,17)(H2,13,14,15)/t1?,2-,3+,4-,5-,6?/m1/s1.

What are the key properties of [(2R,3R,5S,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] phosphono hydrogen phosphate?

[(2R,3R,5S,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] phosphono hydrogen phosphate has a molecular weight of 356.11 g/mol, XLogP of -4.28, 4 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5S,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] phosphono hydrogen phosphate is sourced from PubChem (CID 57483307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).