[(2S,4R,5S,6R)-4,5-diacetyloxy-2-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine

C22H44N4O9PSi+ — CID 172866032

IUPAC[(2S,4R,5S,6R)-4,5-diacetyloxy-2-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)C[C@@](N=[N+]=[N-])(O[P+](=O)O)O[C@@H]1CO[Si](C)(C)C(C)(C)C.CCN(CC)CC
InChIInChI=1S/C16H28N3O9PSi.C6H15N/c1-10(20)25-12-8-16(18-19-17,28-29(22)23)27-13(14(12)26-11(2)21)9-24-30(6,7)15(3,4)5;1-4-7(5-2)6-3/h12-14H,8-9H2,1-7H3;4-6H2,1-3H3/p+1/t12-,13-,14+,16+;/m1./s1
InChIKeyPTOARKMFONZPLJ-BRRMJYQTSA-O
MW567.67 g/mol
LogP4.64
Rot. Bonds11

About [(2S,4R,5S,6R)-4,5-diacetyloxy-2-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine

[(2S,4R,5S,6R)-4,5-diacetyloxy-2-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine (PubChem CID 172866032) has the molecular formula C22H44N4O9PSi+ and a molecular weight of 567.67 g/mol. Its IUPAC name is [(2S,4R,5S,6R)-4,5-diacetyloxy-2-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine.

Molecular Properties

Compound Name[(2S,4R,5S,6R)-4,5-diacetyloxy-2-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine
PubChem CID172866032
Molecular FormulaC22H44N4O9PSi+
Molecular Weight567.67 g/mol
Exact Mass567.26
IUPAC Name[(2S,4R,5S,6R)-4,5-diacetyloxy-2-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)C[C@@](N=[N+]=[N-])(O[P+](=O)O)O[C@@H]1CO[Si](C)(C)C(C)(C)C.CCN(CC)CC
InChIInChI=1S/C16H28N3O9PSi.C6H15N/c1-10(20)25-12-8-16(18-19-17,28-29(22)23)27-13(14(12)26-11(2)21)9-24-30(6,7)15(3,4)5;1-4-7(5-2)6-3/h12-14H,8-9H2,1-7H3;4-6H2,1-3H3/p+1/t12-,13-,14+,16+;/m1./s1
InChIKeyPTOARKMFONZPLJ-BRRMJYQTSA-O
XLogP4.64
TPSA169.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.67
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2S,4R,5S,6R)-4,5-diacetyloxy-2-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine with MolForge

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Related Compounds

[(2R,3R,4R,6R)-3,4-diacetyloxy-6-azido-6-bromooxan-2-yl]methyl acetate
CID 54355862
methyl (2S,3S,4R,5R)-2-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carboxylate
CID 100984962
[(2R,3S,4R,5S,6S)-4-acetyloxy-5-azido-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxyoxan-3-yl] acetate
CID 11675770
[(2R,3S,6R,7S)-6-acetyloxy-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepin-3-yl] acetate
CID 11755802
[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl] acetate
CID 146674809
methyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-azidooxane-2-carboxylate
CID 102215688
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2-trimethylsilylethoxy)oxan-3-yl] acetate
CID 14887630
[(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-nitrooxyoxan-3-yl] acetate
CID 11733315
[(2R,3R,4S,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluorooxan-3-yl] acetate
CID 134937551
methyl (2R,3R,4S,5S)-2-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxolane-2-carboxylate
CID 100984961
[(2R,4S,5S)-2-[(3S,4R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 167639301
1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 11471775

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5S,6R)-4,5-diacetyloxy-2-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine?
The IUPAC name of [(2S,4R,5S,6R)-4,5-diacetyloxy-2-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine (CID 172866032) is [(2S,4R,5S,6R)-4,5-diacetyloxy-2-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine.
What is the SMILES notation for [(2S,4R,5S,6R)-4,5-diacetyloxy-2-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine?
The canonical SMILES for [(2S,4R,5S,6R)-4,5-diacetyloxy-2-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine is CC(=O)O[C@H]1[C@H](OC(C)=O)C[C@@](N=[N+]=[N-])(O[P+](=O)O)O[C@@H]1CO[Si](C)(C)C(C)(C)C.CCN(CC)CC.
What is the InChIKey of [(2S,4R,5S,6R)-4,5-diacetyloxy-2-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine?
The InChIKey is PTOARKMFONZPLJ-BRRMJYQTSA-O. The full InChI is InChI=1S/C16H28N3O9PSi.C6H15N/c1-10(20)25-12-8-16(18-19-17,28-29(22)23)27-13(14(12)26-11(2)21)9-24-30(6,7)15(3,4)5;1-4-7(5-2)6-3/h12-14H,8-9H2,1-7H3;4-6H2,1-3H3/p+1/t12-,13-,14+,16+;/m1./s1.
What are the key properties of [(2S,4R,5S,6R)-4,5-diacetyloxy-2-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine?
[(2S,4R,5S,6R)-4,5-diacetyloxy-2-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine has a molecular weight of 567.67 g/mol, XLogP of 4.64, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5S,6R)-4,5-diacetyloxy-2-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine is sourced from PubChem (CID 172866032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).