[3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-dihydroxypropyl] hydrogen phosphate

C9H22O13P2 — CID 54575234

About [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-dihydroxypropyl] hydrogen phosphate

[3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-dihydroxypropyl] hydrogen phosphate (PubChem CID 54575234) has the molecular formula C9H22O13P2 and a molecular weight of 400.21 g/mol. Its IUPAC name is [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-dihydroxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-dihydroxypropyl] hydrogen phosphate
• PubChem CID: 54575234
• Molecular Formula: C9H22O13P2
• Molecular Weight: 400.21 g/mol
• Exact Mass: 400.05
• IUPAC Name: [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-dihydroxypropyl] hydrogen phosphate
• SMILES: O=P(O)(OCC(O)COP(=O)(O)OC[C@@H](O)CO)OC[C@H](O)CO
• InChI: InChI=1S/C9H22O13P2/c10-1-7(12)3-19-23(15,16)21-5-9(14)6-22-24(17,18)20-4-8(13)2-11/h7-14H,1-6H2,(H,15,16)(H,17,18)/t7-,8+,9?
• InChIKey: RCBRFGAYXGRKBS-JVHMLUBASA-N
• XLogP: -2.68
• TPSA: 212.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	400.21
LogP ≤ 5	-2.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-dihydroxypropyl] hydrogen phosphate?

The IUPAC name of [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-dihydroxypropyl] hydrogen phosphate (CID 54575234) is [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-dihydroxypropyl] hydrogen phosphate.

What is the SMILES notation for [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-dihydroxypropyl] hydrogen phosphate?

The canonical SMILES for [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-dihydroxypropyl] hydrogen phosphate is O=P(O)(OCC(O)COP(=O)(O)OC[C@@H](O)CO)OC[C@H](O)CO.

What is the InChIKey of [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-dihydroxypropyl] hydrogen phosphate?

The InChIKey is RCBRFGAYXGRKBS-JVHMLUBASA-N. The full InChI is InChI=1S/C9H22O13P2/c10-1-7(12)3-19-23(15,16)21-5-9(14)6-22-24(17,18)20-4-8(13)2-11/h7-14H,1-6H2,(H,15,16)(H,17,18)/t7-,8+,9?.

What are the key properties of [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-dihydroxypropyl] hydrogen phosphate?

[3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-dihydroxypropyl] hydrogen phosphate has a molecular weight of 400.21 g/mol, XLogP of -2.68, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-dihydroxypropyl] hydrogen phosphate is sourced from PubChem (CID 54575234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).