[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]-hydroxy-(1-triphenylsilylprop-1-enyl)phosphanium

C64H68N4O8PSi+ — CID 149149812

IUPAC[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]-hydroxy-(1-triphenylsilylprop-1-enyl)phosphanium
SMILESCC=C([Si](c1ccccc1)(c1ccccc1)c1ccccc1)[P+](O)(O[C@H]1C[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)N(C(C)C)C(C)C
InChIInChI=1S/C64H67N4O8PSi/c1-8-61(78(54-28-18-11-19-29-54,55-30-20-12-21-31-55)56-32-22-13-23-33-56)77(71,68(46(2)3)47(4)5)76-57-44-60(67-43-42-59(66-63(67)70)65-62(69)48-24-14-9-15-25-48)75-58(57)45-74-64(49-26-16-10-17-27-49,50-34-38-52(72-6)39-35-50)51-36-40-53(73-7)41-37-51/h8-43,46-47,57-58,60,71H,44-45H2,1-7H3/p+1/t57-,58+,60+,77?/m0/s1
InChIKeyRXKPBVNYTZFJEQ-HWJWWAKESA-O
MW1080.33 g/mol
LogP10.68
Rot. Bonds21

About [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]-hydroxy-(1-triphenylsilylprop-1-enyl)phosphanium

[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]-hydroxy-(1-triphenylsilylprop-1-enyl)phosphanium (PubChem CID 149149812) has the molecular formula C64H68N4O8PSi+ and a molecular weight of 1080.33 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]-hydroxy-(1-triphenylsilylprop-1-enyl)phosphanium.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]-hydroxy-(1-triphenylsilylprop-1-enyl)phosphanium
PubChem CID149149812
Molecular FormulaC64H68N4O8PSi+
Molecular Weight1080.33 g/mol
Exact Mass1079.45
IUPAC Name[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]-hydroxy-(1-triphenylsilylprop-1-enyl)phosphanium
SMILESCC=C([Si](c1ccccc1)(c1ccccc1)c1ccccc1)[P+](O)(O[C@H]1C[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)N(C(C)C)C(C)C
InChIInChI=1S/C64H67N4O8PSi/c1-8-61(78(54-28-18-11-19-29-54,55-30-20-12-21-31-55)56-32-22-13-23-33-56)77(71,68(46(2)3)47(4)5)76-57-44-60(67-43-42-59(66-63(67)70)65-62(69)48-24-14-9-15-25-48)75-58(57)45-74-64(49-26-16-10-17-27-49,50-34-38-52(72-6)39-35-50)51-36-40-53(73-7)41-37-51/h8-43,46-47,57-58,60,71H,44-45H2,1-7H3/p+1/t57-,58+,60+,77?/m0/s1
InChIKeyRXKPBVNYTZFJEQ-HWJWWAKESA-O
XLogP10.68
TPSA133.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001080.33
LogP ≤ 510.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(2S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11093414
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] phosphate
CID 134885514
4-[(2S,3R,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid
CID 124929492
[5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 4-oxopentanoate
CID 118483571
N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(E)-4-cyanobut-2-enoxy]-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 101040352
N-[1-[(2R,4S,5R)-4-[anilino(methyl)phosphoryl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 10581116
N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-[formyl(methyl)amino]ethoxy]phosphoryl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 91316229
[(2R,3R,5R)-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-2-(trityloxymethyl)oxolan-3-yl] 4-oxopentanoate
CID 99667495
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-N-(2-cyanoethyl)phosphonamidous acid
CID 175675854
2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]oxybutanedioic acid
CID 71434931
N-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 142452550
N-[1-[(2S,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 56845776

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]-hydroxy-(1-triphenylsilylprop-1-enyl)phosphanium?
The IUPAC name of [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]-hydroxy-(1-triphenylsilylprop-1-enyl)phosphanium (CID 149149812) is [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]-hydroxy-(1-triphenylsilylprop-1-enyl)phosphanium.
What is the SMILES notation for [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]-hydroxy-(1-triphenylsilylprop-1-enyl)phosphanium?
The canonical SMILES for [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]-hydroxy-(1-triphenylsilylprop-1-enyl)phosphanium is CC=C([Si](c1ccccc1)(c1ccccc1)c1ccccc1)[P+](O)(O[C@H]1C[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)N(C(C)C)C(C)C.
What is the InChIKey of [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]-hydroxy-(1-triphenylsilylprop-1-enyl)phosphanium?
The InChIKey is RXKPBVNYTZFJEQ-HWJWWAKESA-O. The full InChI is InChI=1S/C64H67N4O8PSi/c1-8-61(78(54-28-18-11-19-29-54,55-30-20-12-21-31-55)56-32-22-13-23-33-56)77(71,68(46(2)3)47(4)5)76-57-44-60(67-43-42-59(66-63(67)70)65-62(69)48-24-14-9-15-25-48)75-58(57)45-74-64(49-26-16-10-17-27-49,50-34-38-52(72-6)39-35-50)51-36-40-53(73-7)41-37-51/h8-43,46-47,57-58,60,71H,44-45H2,1-7H3/p+1/t57-,58+,60+,77?/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]-hydroxy-(1-triphenylsilylprop-1-enyl)phosphanium?
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]-hydroxy-(1-triphenylsilylprop-1-enyl)phosphanium has a molecular weight of 1080.33 g/mol, XLogP of 10.68, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]-hydroxy-(1-triphenylsilylprop-1-enyl)phosphanium is sourced from PubChem (CID 149149812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).