2-[[(2R,3R,4R,5S)-4,5-bis[[carboxymethoxy(hydroxy)phosphoryl]oxy]-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxyacetic acid

C12H21O21P3 — CID 54245310

About 2-[[(2R,3R,4R,5S)-4,5-bis[[carboxymethoxy(hydroxy)phosphoryl]oxy]-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxyacetic acid

2-[[(2R,3R,4R,5S)-4,5-bis[[carboxymethoxy(hydroxy)phosphoryl]oxy]-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxyacetic acid (PubChem CID 54245310) has the molecular formula C12H21O21P3 and a molecular weight of 594.20 g/mol. Its IUPAC name is 2-[[(2R,3R,4R,5S)-4,5-bis[[carboxymethoxy(hydroxy)phosphoryl]oxy]-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3R,4R,5S)-4,5-bis[[carboxymethoxy(hydroxy)phosphoryl]oxy]-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxyacetic acid
• PubChem CID: 54245310
• Molecular Formula: C12H21O21P3
• Molecular Weight: 594.20 g/mol
• Exact Mass: 593.98
• IUPAC Name: 2-[[(2R,3R,4R,5S)-4,5-bis[[carboxymethoxy(hydroxy)phosphoryl]oxy]-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxyacetic acid
• SMILES: O=C(O)COP(=O)(O)O[C@@H]1[C@H](OP(=O)(O)OCC(=O)O)[C@@H](CO)OC(O)[C@H]1OP(=O)(O)OCC(=O)O
• InChI: InChI=1S/C12H21O21P3/c13-1-5-9(31-34(21,22)27-2-6(14)15)10(32-35(23,24)28-3-7(16)17)11(12(20)30-5)33-36(25,26)29-4-8(18)19/h5,9-13,20H,1-4H2,(H,14,15)(H,16,17)(H,18,19)(H,21,22)(H,23,24)(H,25,26)/t5-,9-,10-,11+,12?/m1/s1
• InChIKey: QSWMHFXLJIYWOB-ARRRXNATSA-N
• XLogP: -2.54
• TPSA: 328.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	594.20
LogP ≤ 5	-2.54
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,4R,5S)-4,5-bis[[carboxymethoxy(hydroxy)phosphoryl]oxy]-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxyacetic acid?

The IUPAC name of 2-[[(2R,3R,4R,5S)-4,5-bis[[carboxymethoxy(hydroxy)phosphoryl]oxy]-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxyacetic acid (CID 54245310) is 2-[[(2R,3R,4R,5S)-4,5-bis[[carboxymethoxy(hydroxy)phosphoryl]oxy]-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxyacetic acid.

What is the SMILES notation for 2-[[(2R,3R,4R,5S)-4,5-bis[[carboxymethoxy(hydroxy)phosphoryl]oxy]-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxyacetic acid?

The canonical SMILES for 2-[[(2R,3R,4R,5S)-4,5-bis[[carboxymethoxy(hydroxy)phosphoryl]oxy]-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxyacetic acid is O=C(O)COP(=O)(O)O[C@@H]1[C@H](OP(=O)(O)OCC(=O)O)[C@@H](CO)OC(O)[C@H]1OP(=O)(O)OCC(=O)O.

What is the InChIKey of 2-[[(2R,3R,4R,5S)-4,5-bis[[carboxymethoxy(hydroxy)phosphoryl]oxy]-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxyacetic acid?

The InChIKey is QSWMHFXLJIYWOB-ARRRXNATSA-N. The full InChI is InChI=1S/C12H21O21P3/c13-1-5-9(31-34(21,22)27-2-6(14)15)10(32-35(23,24)28-3-7(16)17)11(12(20)30-5)33-36(25,26)29-4-8(18)19/h5,9-13,20H,1-4H2,(H,14,15)(H,16,17)(H,18,19)(H,21,22)(H,23,24)(H,25,26)/t5-,9-,10-,11+,12?/m1/s1.

What are the key properties of 2-[[(2R,3R,4R,5S)-4,5-bis[[carboxymethoxy(hydroxy)phosphoryl]oxy]-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxyacetic acid?

2-[[(2R,3R,4R,5S)-4,5-bis[[carboxymethoxy(hydroxy)phosphoryl]oxy]-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxyacetic acid has a molecular weight of 594.20 g/mol, XLogP of -2.54, 16 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3R,4R,5S)-4,5-bis[[carboxymethoxy(hydroxy)phosphoryl]oxy]-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxyacetic acid is sourced from PubChem (CID 54245310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).