[(2R)-2-oxaldehydoyl-4,5-dioxopentyl] [(2R,5S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate

C13H21O19P3 — CID 146924711

About [(2R)-2-oxaldehydoyl-4,5-dioxopentyl] [(2R,5S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate

[(2R)-2-oxaldehydoyl-4,5-dioxopentyl] [(2R,5S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate (PubChem CID 146924711) has the molecular formula C13H21O19P3 and a molecular weight of 574.21 g/mol. Its IUPAC name is [(2R)-2-oxaldehydoyl-4,5-dioxopentyl] [(2R,5S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R)-2-oxaldehydoyl-4,5-dioxopentyl] [(2R,5S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate
• PubChem CID: 146924711
• Molecular Formula: C13H21O19P3
• Molecular Weight: 574.21 g/mol
• Exact Mass: 573.99
• IUPAC Name: [(2R)-2-oxaldehydoyl-4,5-dioxopentyl] [(2R,5S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate
• SMILES: O=CC(=O)C[C@H](COP(=O)(O)OC1C(O)[C@@H](OP(=O)(O)O)C(O)C(OP(=O)(O)O)[C@H]1O)C(=O)C=O
• InChI: InChI=1S/C13H21O19P3/c14-2-6(16)1-5(7(17)3-15)4-29-35(27,28)32-13-9(19)11(30-33(21,22)23)8(18)12(10(13)20)31-34(24,25)26/h2-3,5,8-13,18-20H,1,4H2,(H,27,28)(H2,21,22,23)(H2,24,25,26)/t5-,8?,9-,10?,11?,12+,13?/m1/s1
• InChIKey: ADVVECSBKWBWKW-WJPYSKPWSA-N
• XLogP: -3.92
• TPSA: 318.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	574.21
LogP ≤ 5	-3.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-oxaldehydoyl-4,5-dioxopentyl] [(2R,5S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate?

The IUPAC name of [(2R)-2-oxaldehydoyl-4,5-dioxopentyl] [(2R,5S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate (CID 146924711) is [(2R)-2-oxaldehydoyl-4,5-dioxopentyl] [(2R,5S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate.

What is the SMILES notation for [(2R)-2-oxaldehydoyl-4,5-dioxopentyl] [(2R,5S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate?

The canonical SMILES for [(2R)-2-oxaldehydoyl-4,5-dioxopentyl] [(2R,5S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate is O=CC(=O)C[C@H](COP(=O)(O)OC1C(O)[C@@H](OP(=O)(O)O)C(O)C(OP(=O)(O)O)[C@H]1O)C(=O)C=O.

What is the InChIKey of [(2R)-2-oxaldehydoyl-4,5-dioxopentyl] [(2R,5S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate?

The InChIKey is ADVVECSBKWBWKW-WJPYSKPWSA-N. The full InChI is InChI=1S/C13H21O19P3/c14-2-6(16)1-5(7(17)3-15)4-29-35(27,28)32-13-9(19)11(30-33(21,22)23)8(18)12(10(13)20)31-34(24,25)26/h2-3,5,8-13,18-20H,1,4H2,(H,27,28)(H2,21,22,23)(H2,24,25,26)/t5-,8?,9-,10?,11?,12+,13?/m1/s1.

What are the key properties of [(2R)-2-oxaldehydoyl-4,5-dioxopentyl] [(2R,5S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate?

[(2R)-2-oxaldehydoyl-4,5-dioxopentyl] [(2R,5S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate has a molecular weight of 574.21 g/mol, XLogP of -3.92, 14 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-oxaldehydoyl-4,5-dioxopentyl] [(2R,5S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate is sourced from PubChem (CID 146924711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).