2-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C27H47N3O11P+ — CID 11181102

About 2-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 11181102) has the molecular formula C27H47N3O11P+ and a molecular weight of 620.66 g/mol. Its IUPAC name is 2-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 11181102
• Molecular Formula: C27H47N3O11P+
• Molecular Weight: 620.66 g/mol
• Exact Mass: 620.29
• IUPAC Name: 2-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC(=O)N[C@H]1[C@H](OCCCCCCNC(=O)OCc2ccccc2)O[C@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C27H46N3O11P/c1-20(31)29-23-25(33)24(32)22(19-40-42(35,36)39-17-15-30(2,3)4)41-26(23)37-16-11-6-5-10-14-28-27(34)38-18-21-12-8-7-9-13-21/h7-9,12-13,22-26,32-33H,5-6,10-11,14-19H2,1-4H3,(H2-,28,29,31,34,35,36)/p+1/t22-,23-,24+,25-,26-/m1/s1
• InChIKey: KWBRYDHQDPSMCG-WSGIOKLISA-O
• XLogP: 1.28
• TPSA: 182.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.66
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 11181102) is 2-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC(=O)N[C@H]1[C@H](OCCCCCCNC(=O)OCc2ccccc2)O[C@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)[C@@H]1O.

What is the InChIKey of 2-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is KWBRYDHQDPSMCG-WSGIOKLISA-O. The full InChI is InChI=1S/C27H46N3O11P/c1-20(31)29-23-25(33)24(32)22(19-40-42(35,36)39-17-15-30(2,3)4)41-26(23)37-16-11-6-5-10-14-28-27(34)38-18-21-12-8-7-9-13-21/h7-9,12-13,22-26,32-33H,5-6,10-11,14-19H2,1-4H3,(H2-,28,29,31,34,35,36)/p+1/t22-,23-,24+,25-,26-/m1/s1.

What are the key properties of 2-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 620.66 g/mol, XLogP of 1.28, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 11181102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).