[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] dihydrogen phosphate

C12H23O14P — CID 90657367

About [(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] dihydrogen phosphate

[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] dihydrogen phosphate (PubChem CID 90657367) has the molecular formula C12H23O14P and a molecular weight of 422.28 g/mol. Its IUPAC name is [(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] dihydrogen phosphate
• PubChem CID: 90657367
• Molecular Formula: C12H23O14P
• Molecular Weight: 422.28 g/mol
• Exact Mass: 422.08
• IUPAC Name: [(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] dihydrogen phosphate
• SMILES: O=P(O)(O)OC1[C@H](O)[C@H](O)C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C12H23O14P/c13-1-2-3(14)4(15)9(20)12(24-2)25-10-5(16)7(18)11(8(19)6(10)17)26-27(21,22)23/h2-20H,1H2,(H2,21,22,23)/t2-,3-,4+,5-,6+,7-,8-,9+,10?,11?,12-/m1/s1
• InChIKey: RKBZSOHCWNFBLV-KKMCCESSSA-N
• XLogP: -5.89
• TPSA: 247.06 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	422.28
LogP ≤ 5	-5.89
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] dihydrogen phosphate?

The IUPAC name of [(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] dihydrogen phosphate (CID 90657367) is [(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] dihydrogen phosphate?

The canonical SMILES for [(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] dihydrogen phosphate is O=P(O)(O)OC1[C@H](O)[C@H](O)C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] dihydrogen phosphate?

The InChIKey is RKBZSOHCWNFBLV-KKMCCESSSA-N. The full InChI is InChI=1S/C12H23O14P/c13-1-2-3(14)4(15)9(20)12(24-2)25-10-5(16)7(18)11(8(19)6(10)17)26-27(21,22)23/h2-20H,1H2,(H2,21,22,23)/t2-,3-,4+,5-,6+,7-,8-,9+,10?,11?,12-/m1/s1.

What are the key properties of [(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] dihydrogen phosphate?

[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] dihydrogen phosphate has a molecular weight of 422.28 g/mol, XLogP of -5.89, 5 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] dihydrogen phosphate is sourced from PubChem (CID 90657367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).