[(2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4,4-dimethylpentyl] N-[3-[[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]carbamate

C25H48N3O13P — CID 155454376

About [(2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4,4-dimethylpentyl] N-[3-[[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]carbamate

[(2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4,4-dimethylpentyl] N-[3-[[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]carbamate (PubChem CID 155454376) has the molecular formula C25H48N3O13P and a molecular weight of 629.64 g/mol. Its IUPAC name is [(2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4,4-dimethylpentyl] N-[3-[[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: [(2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4,4-dimethylpentyl] N-[3-[[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]carbamate
• PubChem CID: 155454376
• Molecular Formula: C25H48N3O13P
• Molecular Weight: 629.64 g/mol
• Exact Mass: 629.29
• IUPAC Name: [(2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4,4-dimethylpentyl] N-[3-[[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]carbamate
• SMILES: CC(=O)N[C@H]1[C@H](OCC(=O)NCCCNC(=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/C25H48N3O13P/c1-15(30)28-19-21(33)20(32)17(12-29)39-22(19)37-14-18(31)26-9-8-10-27-23(34)38-13-16(11-24(2,3)4)40-42(35,36)41-25(5,6)7/h16-17,19-22,29,32-33H,8-14H2,1-7H3,(H,26,31)(H,27,34)(H,28,30)(H,35,36)/t16-,17-,19-,20+,21-,22-/m1/s1
• InChIKey: BVXKYRPWXXYLKO-KCHUAEFKSA-N
• XLogP: -0.08
• TPSA: 231.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	629.64
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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 [(2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4,4-dimethylpentyl] N-[3-[[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]carbamate?

The IUPAC name of [(2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4,4-dimethylpentyl] N-[3-[[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]carbamate (CID 155454376) is [(2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4,4-dimethylpentyl] N-[3-[[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]carbamate.

What is the SMILES notation for [(2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4,4-dimethylpentyl] N-[3-[[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]carbamate?

The canonical SMILES for [(2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4,4-dimethylpentyl] N-[3-[[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]carbamate is CC(=O)N[C@H]1[C@H](OCC(=O)NCCCNC(=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 [(2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4,4-dimethylpentyl] N-[3-[[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]carbamate?

The InChIKey is BVXKYRPWXXYLKO-KCHUAEFKSA-N. The full InChI is InChI=1S/C25H48N3O13P/c1-15(30)28-19-21(33)20(32)17(12-29)39-22(19)37-14-18(31)26-9-8-10-27-23(34)38-13-16(11-24(2,3)4)40-42(35,36)41-25(5,6)7/h16-17,19-22,29,32-33H,8-14H2,1-7H3,(H,26,31)(H,27,34)(H,28,30)(H,35,36)/t16-,17-,19-,20+,21-,22-/m1/s1.

What are the key properties of [(2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4,4-dimethylpentyl] N-[3-[[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]carbamate?

[(2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4,4-dimethylpentyl] N-[3-[[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]carbamate has a molecular weight of 629.64 g/mol, XLogP of -0.08, 15 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4,4-dimethylpentyl] N-[3-[[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]carbamate is sourced from PubChem (CID 155454376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).