[(2R)-1-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-4,4-dimethylpentan-2-yl] propan-2-yl hydrogen phosphate

C22H44NO12P — CID 155479200

IUPAC[(2R)-1-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-4,4-dimethylpentan-2-yl] propan-2-yl hydrogen phosphate
SMILESCC(=O)N[C@H]1C(OCCOCCOC[C@@H](CC(C)(C)C)OP(=O)(O)OC(C)C)O[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H44NO12P/c1-14(2)34-36(28,29)35-16(11-22(4,5)6)13-31-8-7-30-9-10-32-21-18(23-15(3)25)20(27)19(26)17(12-24)33-21/h14,16-21,24,26-27H,7-13H2,1-6H3,(H,23,25)(H,28,29)/t16-,17-,18-,19+,20-,21?/m1/s1
InChIKeyUWLRRIXVLKARQC-RTBGRNOFSA-N
MW545.56 g/mol
LogP0.33
Rot. Bonds16

About [(2R)-1-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-4,4-dimethylpentan-2-yl] propan-2-yl hydrogen phosphate

[(2R)-1-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-4,4-dimethylpentan-2-yl] propan-2-yl hydrogen phosphate (PubChem CID 155479200) has the molecular formula C22H44NO12P and a molecular weight of 545.56 g/mol. Its IUPAC name is [(2R)-1-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-4,4-dimethylpentan-2-yl] propan-2-yl hydrogen phosphate.

Molecular Properties

Compound Name[(2R)-1-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-4,4-dimethylpentan-2-yl] propan-2-yl hydrogen phosphate
PubChem CID155479200
Molecular FormulaC22H44NO12P
Molecular Weight545.56 g/mol
Exact Mass545.26
IUPAC Name[(2R)-1-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-4,4-dimethylpentan-2-yl] propan-2-yl hydrogen phosphate
SMILESCC(=O)N[C@H]1C(OCCOCCOC[C@@H](CC(C)(C)C)OP(=O)(O)OC(C)C)O[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H44NO12P/c1-14(2)34-36(28,29)35-16(11-22(4,5)6)13-31-8-7-30-9-10-32-21-18(23-15(3)25)20(27)19(26)17(12-24)33-21/h14,16-21,24,26-27H,7-13H2,1-6H3,(H,23,25)(H,28,29)/t16-,17-,18-,19+,20-,21?/m1/s1
InChIKeyUWLRRIXVLKARQC-RTBGRNOFSA-N
XLogP0.33
TPSA182.47 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.56
LogP ≤ 50.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R)-1-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-4,4-dimethylpentan-2-yl] propan-2-yl hydrogen phosphate with MolForge

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Related Compounds

N-[2-[2-[2-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 76649211
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(2-propoxyethoxy)ethoxy]oxan-3-yl]acetamide
CID 169238857
N-[(3R,4R,5S,6R)-2-(2-ethoxyethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 174993947
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]oxan-3-yl]acetamide
CID 129107592
N-[(2R,5R)-2-[2-[2-[2-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 156737513
N-[2-[2-[2-[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 123986037
[(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
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2-methylpropan-2-yl)oxy-propan-2-yloxyphosphoryl]sulfanylethoxy]oxan-3-yl]acetamide
CID 130474562
3-[2-[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid
CID 99719003
N-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-methylbutoxy)oxan-3-yl]acetamide
CID 7154571
N-[(3S,4R,5R)-2-[2-[2-[2-[2-[2-[2-[(3S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 153461722
[(2R)-2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[7-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxyheptoxy]propyl] tert-butyl hydrogen phosphate
CID 155454776

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-4,4-dimethylpentan-2-yl] propan-2-yl hydrogen phosphate?
The IUPAC name of [(2R)-1-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-4,4-dimethylpentan-2-yl] propan-2-yl hydrogen phosphate (CID 155479200) is [(2R)-1-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-4,4-dimethylpentan-2-yl] propan-2-yl hydrogen phosphate.
What is the SMILES notation for [(2R)-1-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-4,4-dimethylpentan-2-yl] propan-2-yl hydrogen phosphate?
The canonical SMILES for [(2R)-1-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-4,4-dimethylpentan-2-yl] propan-2-yl hydrogen phosphate is CC(=O)N[C@H]1C(OCCOCCOC[C@@H](CC(C)(C)C)OP(=O)(O)OC(C)C)O[C@H](CO)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R)-1-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-4,4-dimethylpentan-2-yl] propan-2-yl hydrogen phosphate?
The InChIKey is UWLRRIXVLKARQC-RTBGRNOFSA-N. The full InChI is InChI=1S/C22H44NO12P/c1-14(2)34-36(28,29)35-16(11-22(4,5)6)13-31-8-7-30-9-10-32-21-18(23-15(3)25)20(27)19(26)17(12-24)33-21/h14,16-21,24,26-27H,7-13H2,1-6H3,(H,23,25)(H,28,29)/t16-,17-,18-,19+,20-,21?/m1/s1.
What are the key properties of [(2R)-1-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-4,4-dimethylpentan-2-yl] propan-2-yl hydrogen phosphate?
[(2R)-1-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-4,4-dimethylpentan-2-yl] propan-2-yl hydrogen phosphate has a molecular weight of 545.56 g/mol, XLogP of 0.33, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-4,4-dimethylpentan-2-yl] propan-2-yl hydrogen phosphate is sourced from PubChem (CID 155479200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).