[(2R,3R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(E)-2-diethoxyphosphorylethenyl]-4-methoxyoxolan-3-yl] benzoate;bromo(trimethyl)silane

C28H39BrN5O9PSi — CID 136648445

IUPAC[(2R,3R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(E)-2-diethoxyphosphorylethenyl]-4-methoxyoxolan-3-yl] benzoate;bromo(trimethyl)silane
SMILESCCOP(=O)(/C=C/[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(C)=O)nc32)[C@H](OC)[C@@H]1OC(=O)c1ccccc1)OCC.C[Si](C)(C)Br
InChIInChI=1S/C25H30N5O9P.C3H9BrSi/c1-5-36-40(34,37-6-2)13-12-17-19(39-24(33)16-10-8-7-9-11-16)20(35-4)23(38-17)30-14-26-18-21(30)28-25(27-15(3)31)29-22(18)32;1-5(2,3)4/h7-14,17,19-20,23H,5-6H2,1-4H3,(H2,27,28,29,31,32);1-3H3/b13-12+;/t17-,19-,20-,23-;/m1./s1
InChIKeyLDMVQGVCABRDAF-RXCVWUGWSA-N
MW728.61 g/mol
LogP5.21
Rot. Bonds11

About [(2R,3R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(E)-2-diethoxyphosphorylethenyl]-4-methoxyoxolan-3-yl] benzoate;bromo(trimethyl)silane

[(2R,3R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(E)-2-diethoxyphosphorylethenyl]-4-methoxyoxolan-3-yl] benzoate;bromo(trimethyl)silane (PubChem CID 136648445) has the molecular formula C28H39BrN5O9PSi and a molecular weight of 728.61 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(E)-2-diethoxyphosphorylethenyl]-4-methoxyoxolan-3-yl] benzoate;bromo(trimethyl)silane.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(E)-2-diethoxyphosphorylethenyl]-4-methoxyoxolan-3-yl] benzoate;bromo(trimethyl)silane
PubChem CID136648445
Molecular FormulaC28H39BrN5O9PSi
Molecular Weight728.61 g/mol
Exact Mass727.14
IUPAC Name[(2R,3R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(E)-2-diethoxyphosphorylethenyl]-4-methoxyoxolan-3-yl] benzoate;bromo(trimethyl)silane
SMILESCCOP(=O)(/C=C/[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(C)=O)nc32)[C@H](OC)[C@@H]1OC(=O)c1ccccc1)OCC.C[Si](C)(C)Br
InChIInChI=1S/C25H30N5O9P.C3H9BrSi/c1-5-36-40(34,37-6-2)13-12-17-19(39-24(33)16-10-8-7-9-11-16)20(35-4)23(38-17)30-14-26-18-21(30)28-25(27-15(3)31)29-22(18)32;1-5(2,3)4/h7-14,17,19-20,23H,5-6H2,1-4H3,(H2,27,28,29,31,32);1-3H3/b13-12+;/t17-,19-,20-,23-;/m1./s1
InChIKeyLDMVQGVCABRDAF-RXCVWUGWSA-N
XLogP5.21
TPSA172.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.61
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(E)-2-diethoxyphosphorylethenyl]-4-methoxyoxolan-3-yl] benzoate;bromo(trimethyl)silane with MolForge

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Related Compounds

N-[9-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-3-methylbutanamide
CID 135903184
N-[9-[(Z)-2-diethoxyphosphorylethenyl]-6-oxo-1H-purin-2-yl]acetamide
CID 135508811
[(2R,3S,4S,5R)-5-(2-benzamido-6-oxo-1H-purin-9-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
CID 136918288
N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide
CID 175676581
N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide
CID 136702798
[(2R,3R,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-2-[6-(methylamino)purin-9-yl]oxolan-3-yl] benzoate
CID 59289254
[(2R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 137216248
[[(E)-2-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 171390955
[(2R,3R,4R,5R)-2-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate
CID 135494431
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 163261814
[(2R,3S,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 163199379
N-[9-[5-[(E)-2-dimethoxyphosphorylethenyl]-3-fluoro-4-triethylsilyloxyoxolan-2-yl]purin-6-yl]benzamide
CID 87509177

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(E)-2-diethoxyphosphorylethenyl]-4-methoxyoxolan-3-yl] benzoate;bromo(trimethyl)silane?
The IUPAC name of [(2R,3R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(E)-2-diethoxyphosphorylethenyl]-4-methoxyoxolan-3-yl] benzoate;bromo(trimethyl)silane (CID 136648445) is [(2R,3R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(E)-2-diethoxyphosphorylethenyl]-4-methoxyoxolan-3-yl] benzoate;bromo(trimethyl)silane.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(E)-2-diethoxyphosphorylethenyl]-4-methoxyoxolan-3-yl] benzoate;bromo(trimethyl)silane?
The canonical SMILES for [(2R,3R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(E)-2-diethoxyphosphorylethenyl]-4-methoxyoxolan-3-yl] benzoate;bromo(trimethyl)silane is CCOP(=O)(/C=C/[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(C)=O)nc32)[C@H](OC)[C@@H]1OC(=O)c1ccccc1)OCC.C[Si](C)(C)Br.
What is the InChIKey of [(2R,3R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(E)-2-diethoxyphosphorylethenyl]-4-methoxyoxolan-3-yl] benzoate;bromo(trimethyl)silane?
The InChIKey is LDMVQGVCABRDAF-RXCVWUGWSA-N. The full InChI is InChI=1S/C25H30N5O9P.C3H9BrSi/c1-5-36-40(34,37-6-2)13-12-17-19(39-24(33)16-10-8-7-9-11-16)20(35-4)23(38-17)30-14-26-18-21(30)28-25(27-15(3)31)29-22(18)32;1-5(2,3)4/h7-14,17,19-20,23H,5-6H2,1-4H3,(H2,27,28,29,31,32);1-3H3/b13-12+;/t17-,19-,20-,23-;/m1./s1.
What are the key properties of [(2R,3R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(E)-2-diethoxyphosphorylethenyl]-4-methoxyoxolan-3-yl] benzoate;bromo(trimethyl)silane?
[(2R,3R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(E)-2-diethoxyphosphorylethenyl]-4-methoxyoxolan-3-yl] benzoate;bromo(trimethyl)silane has a molecular weight of 728.61 g/mol, XLogP of 5.21, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(E)-2-diethoxyphosphorylethenyl]-4-methoxyoxolan-3-yl] benzoate;bromo(trimethyl)silane is sourced from PubChem (CID 136648445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).