2-[[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4,5,6-tetrahydroxyhexyl]amino]ethyl 2,3-dihydroxypropyl hydrogen phosphate

C25H49N2O21P — CID 171124583

About 2-[[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4,5,6-tetrahydroxyhexyl]amino]ethyl 2,3-dihydroxypropyl hydrogen phosphate

2-[[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4,5,6-tetrahydroxyhexyl]amino]ethyl 2,3-dihydroxypropyl hydrogen phosphate (PubChem CID 171124583) has the molecular formula C25H49N2O21P and a molecular weight of 744.63 g/mol. Its IUPAC name is 2-[[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4,5,6-tetrahydroxyhexyl]amino]ethyl 2,3-dihydroxypropyl hydrogen phosphate.

Molecular Properties

• Compound Name: 2-[[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4,5,6-tetrahydroxyhexyl]amino]ethyl 2,3-dihydroxypropyl hydrogen phosphate
• PubChem CID: 171124583
• Molecular Formula: C25H49N2O21P
• Molecular Weight: 744.63 g/mol
• Exact Mass: 744.26
• IUPAC Name: 2-[[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4,5,6-tetrahydroxyhexyl]amino]ethyl 2,3-dihydroxypropyl hydrogen phosphate
• SMILES: CC(=O)N[C@H]1[C@H](O[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](O)CNCCOP(=O)(O)OCC(O)CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
• InChI: InChI=1S/C25H49N2O21P/c1-10(32)27-16-19(38)23(48-25-21(40)20(39)18(37)14(7-30)45-25)15(8-31)46-24(16)47-22(17(36)13(35)6-29)12(34)4-26-2-3-43-49(41,42)44-9-11(33)5-28/h11-26,28-31,33-40H,2-9H2,1H3,(H,27,32)(H,41,42)/t11?,12-,13+,14+,15+,16+,17-,18-,19+,20-,21+,22+,23+,24-,25-/m0/s1
• InChIKey: PBXYAIGTVXQQIP-QTWSGAMJSA-N
• XLogP: -8.71
• TPSA: 376.57 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.63
LogP ≤ 5	-8.71
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4,5,6-tetrahydroxyhexyl]amino]ethyl 2,3-dihydroxypropyl hydrogen phosphate?

The IUPAC name of 2-[[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4,5,6-tetrahydroxyhexyl]amino]ethyl 2,3-dihydroxypropyl hydrogen phosphate (CID 171124583) is 2-[[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4,5,6-tetrahydroxyhexyl]amino]ethyl 2,3-dihydroxypropyl hydrogen phosphate.

What is the SMILES notation for 2-[[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4,5,6-tetrahydroxyhexyl]amino]ethyl 2,3-dihydroxypropyl hydrogen phosphate?

The canonical SMILES for 2-[[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4,5,6-tetrahydroxyhexyl]amino]ethyl 2,3-dihydroxypropyl hydrogen phosphate is CC(=O)N[C@H]1[C@H](O[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](O)CNCCOP(=O)(O)OCC(O)CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O.

What is the InChIKey of 2-[[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4,5,6-tetrahydroxyhexyl]amino]ethyl 2,3-dihydroxypropyl hydrogen phosphate?

The InChIKey is PBXYAIGTVXQQIP-QTWSGAMJSA-N. The full InChI is InChI=1S/C25H49N2O21P/c1-10(32)27-16-19(38)23(48-25-21(40)20(39)18(37)14(7-30)45-25)15(8-31)46-24(16)47-22(17(36)13(35)6-29)12(34)4-26-2-3-43-49(41,42)44-9-11(33)5-28/h11-26,28-31,33-40H,2-9H2,1H3,(H,27,32)(H,41,42)/t11?,12-,13+,14+,15+,16+,17-,18-,19+,20-,21+,22+,23+,24-,25-/m0/s1.

What are the key properties of 2-[[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4,5,6-tetrahydroxyhexyl]amino]ethyl 2,3-dihydroxypropyl hydrogen phosphate?

2-[[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4,5,6-tetrahydroxyhexyl]amino]ethyl 2,3-dihydroxypropyl hydrogen phosphate has a molecular weight of 744.63 g/mol, XLogP of -8.71, 21 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4,5,6-tetrahydroxyhexyl]amino]ethyl 2,3-dihydroxypropyl hydrogen phosphate is sourced from PubChem (CID 171124583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).