[(2S,3R,4R,5S)-3-acetamido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methyl dihydrogen phosphate

C19H42NO8PSi2 — CID 23634559

IUPAC[(2S,3R,4R,5S)-3-acetamido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methyl dihydrogen phosphate
SMILESCC(=O)N[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O)O
InChIInChI=1S/C19H42NO8PSi2/c1-13(21)20-15-14(12-25-29(22,23)24)26-17(28-31(10,11)19(5,6)7)16(15)27-30(8,9)18(2,3)4/h14-17H,12H2,1-11H3,(H,20,21)(H2,22,23,24)/t14-,15-,16-,17+/m1/s1
InChIKeyJLPPPSXOASJLES-VQHPVUNQSA-N
MW499.69 g/mol
LogP3.74
Rot. Bonds8

About [(2S,3R,4R,5S)-3-acetamido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methyl dihydrogen phosphate

[(2S,3R,4R,5S)-3-acetamido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 23634559) has the molecular formula C19H42NO8PSi2 and a molecular weight of 499.69 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-3-acetamido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,3R,4R,5S)-3-acetamido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID23634559
Molecular FormulaC19H42NO8PSi2
Molecular Weight499.69 g/mol
Exact Mass499.22
IUPAC Name[(2S,3R,4R,5S)-3-acetamido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methyl dihydrogen phosphate
SMILESCC(=O)N[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O)O
InChIInChI=1S/C19H42NO8PSi2/c1-13(21)20-15-14(12-25-29(22,23)24)26-17(28-31(10,11)19(5,6)7)16(15)27-30(8,9)18(2,3)4/h14-17H,12H2,1-11H3,(H,20,21)(H2,22,23,24)/t14-,15-,16-,17+/m1/s1
InChIKeyJLPPPSXOASJLES-VQHPVUNQSA-N
XLogP3.74
TPSA123.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.69
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)oxolan-3-yl]acetamide
CID 71166971
N-[(2S,3R,4S,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)oxolan-3-yl]acetamide
CID 23636276
[(2S,3R,5R)-3-acetamido-4,5-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 90992669
[(2R,3R,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 46936841
[(2S,3R,4S,5S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-tert-butyl-dimethylsilane
CID 57337579
2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid
CID 66729509
(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid
CID 24798720
ethyl 2-[(2S,3R,5S,6R)-3-acetamido-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]acetate
CID 102509192
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyoxan-2-yl]methyl acetate
CID 102035214
(2R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid
CID 155802555
[(2R,3R,4R,5R,6R)-5-acetamido-4-(2,2-dimethylpropanoyloxy)-3-methoxy-6-phosphonooxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101335751
N-[(2S,3R,4R,5S,6R)-2,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-3-yl]acetamide
CID 22217470

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-3-acetamido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2S,3R,4R,5S)-3-acetamido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methyl dihydrogen phosphate (CID 23634559) is [(2S,3R,4R,5S)-3-acetamido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2S,3R,4R,5S)-3-acetamido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2S,3R,4R,5S)-3-acetamido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methyl dihydrogen phosphate is CC(=O)N[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O)O.
What is the InChIKey of [(2S,3R,4R,5S)-3-acetamido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is JLPPPSXOASJLES-VQHPVUNQSA-N. The full InChI is InChI=1S/C19H42NO8PSi2/c1-13(21)20-15-14(12-25-29(22,23)24)26-17(28-31(10,11)19(5,6)7)16(15)27-30(8,9)18(2,3)4/h14-17H,12H2,1-11H3,(H,20,21)(H2,22,23,24)/t14-,15-,16-,17+/m1/s1.
What are the key properties of [(2S,3R,4R,5S)-3-acetamido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methyl dihydrogen phosphate?
[(2S,3R,4R,5S)-3-acetamido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 499.69 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S)-3-acetamido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 23634559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).