2-[2-[(2S,3R,5S)-3-[(2R,3R,5S)-6-(2-diethoxyphosphorylethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]isoindole-1,3-dione

C27H40NO16P — CID 126706959

About 2-[2-[(2S,3R,5S)-3-[(2R,3R,5S)-6-(2-diethoxyphosphorylethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]isoindole-1,3-dione

2-[2-[(2S,3R,5S)-3-[(2R,3R,5S)-6-(2-diethoxyphosphorylethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]isoindole-1,3-dione (PubChem CID 126706959) has the molecular formula C27H40NO16P and a molecular weight of 665.58 g/mol. Its IUPAC name is 2-[2-[(2S,3R,5S)-3-[(2R,3R,5S)-6-(2-diethoxyphosphorylethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[(2S,3R,5S)-3-[(2R,3R,5S)-6-(2-diethoxyphosphorylethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]isoindole-1,3-dione
• PubChem CID: 126706959
• Molecular Formula: C27H40NO16P
• Molecular Weight: 665.58 g/mol
• Exact Mass: 665.21
• IUPAC Name: 2-[2-[(2S,3R,5S)-3-[(2R,3R,5S)-6-(2-diethoxyphosphorylethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]isoindole-1,3-dione
• SMILES: CCOP(=O)(CCC1O[C@H](O[C@@H]2C(O)[C@H](O)C(CO)O[C@@H]2OCCON2C(=O)c3ccccc3C2=O)[C@H](O)C(O)[C@@H]1O)OCC
• InChI: InChI=1S/C27H40NO16P/c1-3-40-45(37,41-4-2)12-9-16-18(30)20(32)22(34)26(42-16)44-23-21(33)19(31)17(13-29)43-27(23)38-10-11-39-28-24(35)14-7-5-6-8-15(14)25(28)36/h5-8,16-23,26-27,29-34H,3-4,9-13H2,1-2H3/t16?,17?,18-,19-,20?,21?,22-,23-,26-,27+/m1/s1
• InChIKey: XLRYZXXPTBMLDZ-QJPQBOBWSA-N
• XLogP: -1.48
• TPSA: 240.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.58
LogP ≤ 5	-1.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,3R,5S)-3-[(2R,3R,5S)-6-(2-diethoxyphosphorylethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]isoindole-1,3-dione?

The IUPAC name of 2-[2-[(2S,3R,5S)-3-[(2R,3R,5S)-6-(2-diethoxyphosphorylethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]isoindole-1,3-dione (CID 126706959) is 2-[2-[(2S,3R,5S)-3-[(2R,3R,5S)-6-(2-diethoxyphosphorylethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-[(2S,3R,5S)-3-[(2R,3R,5S)-6-(2-diethoxyphosphorylethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]isoindole-1,3-dione?

The canonical SMILES for 2-[2-[(2S,3R,5S)-3-[(2R,3R,5S)-6-(2-diethoxyphosphorylethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]isoindole-1,3-dione is CCOP(=O)(CCC1O[C@H](O[C@@H]2C(O)[C@H](O)C(CO)O[C@@H]2OCCON2C(=O)c3ccccc3C2=O)[C@H](O)C(O)[C@@H]1O)OCC.

What is the InChIKey of 2-[2-[(2S,3R,5S)-3-[(2R,3R,5S)-6-(2-diethoxyphosphorylethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]isoindole-1,3-dione?

The InChIKey is XLRYZXXPTBMLDZ-QJPQBOBWSA-N. The full InChI is InChI=1S/C27H40NO16P/c1-3-40-45(37,41-4-2)12-9-16-18(30)20(32)22(34)26(42-16)44-23-21(33)19(31)17(13-29)43-27(23)38-10-11-39-28-24(35)14-7-5-6-8-15(14)25(28)36/h5-8,16-23,26-27,29-34H,3-4,9-13H2,1-2H3/t16?,17?,18-,19-,20?,21?,22-,23-,26-,27+/m1/s1.

What are the key properties of 2-[2-[(2S,3R,5S)-3-[(2R,3R,5S)-6-(2-diethoxyphosphorylethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]isoindole-1,3-dione?

2-[2-[(2S,3R,5S)-3-[(2R,3R,5S)-6-(2-diethoxyphosphorylethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]isoindole-1,3-dione has a molecular weight of 665.58 g/mol, XLogP of -1.48, 15 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2S,3R,5S)-3-[(2R,3R,5S)-6-(2-diethoxyphosphorylethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]isoindole-1,3-dione is sourced from PubChem (CID 126706959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).