[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[5-[[(2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4,4-dimethylpentoxy]carbonylamino]pentyl]oxidanium

C25H50N2O12P+ — CID 163919130

About [(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[5-[[(2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4,4-dimethylpentoxy]carbonylamino]pentyl]oxidanium

[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[5-[[(2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4,4-dimethylpentoxy]carbonylamino]pentyl]oxidanium (PubChem CID 163919130) has the molecular formula C25H50N2O12P+ and a molecular weight of 601.65 g/mol. Its IUPAC name is [(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[5-[[(2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4,4-dimethylpentoxy]carbonylamino]pentyl]oxidanium.

Molecular Properties

• Compound Name: [(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[5-[[(2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4,4-dimethylpentoxy]carbonylamino]pentyl]oxidanium
• PubChem CID: 163919130
• Molecular Formula: C25H50N2O12P+
• Molecular Weight: 601.65 g/mol
• Exact Mass: 601.31
• IUPAC Name: [(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[5-[[(2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4,4-dimethylpentoxy]carbonylamino]pentyl]oxidanium
• SMILES: CC(=O)N[C@H]1C([OH+]CCCCCNC(=O)OC[C@@H](CC(C)(C)C)OP(=O)(O)OC(C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C25H49N2O12P/c1-16(29)27-19-21(31)20(30)18(14-28)37-22(19)35-12-10-8-9-11-26-23(32)36-15-17(13-24(2,3)4)38-40(33,34)39-25(5,6)7/h17-22,28,30-31H,8-15H2,1-7H3,(H,26,32)(H,27,29)(H,33,34)/p+1/t17-,18-,19-,20+,21-,22?/m1/s1
• InChIKey: QYWLAJPEMDHRHM-VAIYXKLGSA-O
• XLogP: 1.09
• TPSA: 205.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.65
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[5-[[(2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4,4-dimethylpentoxy]carbonylamino]pentyl]oxidanium?

The IUPAC name of [(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[5-[[(2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4,4-dimethylpentoxy]carbonylamino]pentyl]oxidanium (CID 163919130) is [(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[5-[[(2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4,4-dimethylpentoxy]carbonylamino]pentyl]oxidanium.

What is the SMILES notation for [(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[5-[[(2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4,4-dimethylpentoxy]carbonylamino]pentyl]oxidanium?

The canonical SMILES for [(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[5-[[(2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4,4-dimethylpentoxy]carbonylamino]pentyl]oxidanium is CC(=O)N[C@H]1C([OH+]CCCCCNC(=O)OC[C@@H](CC(C)(C)C)OP(=O)(O)OC(C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O.

What is the InChIKey of [(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[5-[[(2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4,4-dimethylpentoxy]carbonylamino]pentyl]oxidanium?

The InChIKey is QYWLAJPEMDHRHM-VAIYXKLGSA-O. The full InChI is InChI=1S/C25H49N2O12P/c1-16(29)27-19-21(31)20(30)18(14-28)37-22(19)35-12-10-8-9-11-26-23(32)36-15-17(13-24(2,3)4)38-40(33,34)39-25(5,6)7/h17-22,28,30-31H,8-15H2,1-7H3,(H,26,32)(H,27,29)(H,33,34)/p+1/t17-,18-,19-,20+,21-,22?/m1/s1.

What are the key properties of [(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[5-[[(2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4,4-dimethylpentoxy]carbonylamino]pentyl]oxidanium?

[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[5-[[(2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4,4-dimethylpentoxy]carbonylamino]pentyl]oxidanium has a molecular weight of 601.65 g/mol, XLogP of 1.09, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-[5-[[(2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4,4-dimethylpentoxy]carbonylamino]pentyl]oxidanium is sourced from PubChem (CID 163919130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).