1-[(2S,4R,5R)-2-(4-aminobutoxymethyl)-5-[2,2-bis(4-methoxyphenyl)-1-[(3-methoxyphenyl)methoxy]-2-phenylethyl]-4-[tert-butyl(dimethyl)silyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C50H65N3O9Si — CID 22878659

IUPAC1-[(2S,4R,5R)-2-(4-aminobutoxymethyl)-5-[2,2-bis(4-methoxyphenyl)-1-[(3-methoxyphenyl)methoxy]-2-phenylethyl]-4-[tert-butyl(dimethyl)silyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(OCc2cccc(OC)c2)[C@H]2O[C@@](COCCCCN)(n3cc(C)c(=O)[nH]c3=O)C[C@@]2(O)[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C50H65N3O9Si/c1-35-31-53(46(55)52-45(35)54)48(34-60-29-14-13-28-51)33-49(56,63(8,9)47(2,3)4)43(62-48)44(61-32-36-16-15-19-42(30-36)59-7)50(37-17-11-10-12-18-37,38-20-24-40(57-5)25-21-38)39-22-26-41(58-6)27-23-39/h10-12,15-27,30-31,43-44,56H,13-14,28-29,32-34,51H2,1-9H3,(H,52,54,55)/t43-,44?,48+,49-/m1/s1
InChIKeyCLFKIXSGRUILEI-JPEYYPCNSA-N
MW880.17 g/mol
LogP7.47
Rot. Bonds19

About 1-[(2S,4R,5R)-2-(4-aminobutoxymethyl)-5-[2,2-bis(4-methoxyphenyl)-1-[(3-methoxyphenyl)methoxy]-2-phenylethyl]-4-[tert-butyl(dimethyl)silyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2S,4R,5R)-2-(4-aminobutoxymethyl)-5-[2,2-bis(4-methoxyphenyl)-1-[(3-methoxyphenyl)methoxy]-2-phenylethyl]-4-[tert-butyl(dimethyl)silyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 22878659) has the molecular formula C50H65N3O9Si and a molecular weight of 880.17 g/mol. Its IUPAC name is 1-[(2S,4R,5R)-2-(4-aminobutoxymethyl)-5-[2,2-bis(4-methoxyphenyl)-1-[(3-methoxyphenyl)methoxy]-2-phenylethyl]-4-[tert-butyl(dimethyl)silyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,4R,5R)-2-(4-aminobutoxymethyl)-5-[2,2-bis(4-methoxyphenyl)-1-[(3-methoxyphenyl)methoxy]-2-phenylethyl]-4-[tert-butyl(dimethyl)silyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID22878659
Molecular FormulaC50H65N3O9Si
Molecular Weight880.17 g/mol
Exact Mass879.45
IUPAC Name1-[(2S,4R,5R)-2-(4-aminobutoxymethyl)-5-[2,2-bis(4-methoxyphenyl)-1-[(3-methoxyphenyl)methoxy]-2-phenylethyl]-4-[tert-butyl(dimethyl)silyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(OCc2cccc(OC)c2)[C@H]2O[C@@](COCCCCN)(n3cc(C)c(=O)[nH]c3=O)C[C@@]2(O)[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C50H65N3O9Si/c1-35-31-53(46(55)52-45(35)54)48(34-60-29-14-13-28-51)33-49(56,63(8,9)47(2,3)4)43(62-48)44(61-32-36-16-15-19-42(30-36)59-7)50(37-17-11-10-12-18-37,38-20-24-40(57-5)25-21-38)39-22-26-41(58-6)27-23-39/h10-12,15-27,30-31,43-44,56H,13-14,28-29,32-34,51H2,1-9H3,(H,52,54,55)/t43-,44?,48+,49-/m1/s1
InChIKeyCLFKIXSGRUILEI-JPEYYPCNSA-N
XLogP7.47
TPSA156.49 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.17
LogP ≤ 57.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]-3-hydroxy-2-[(3-methoxyphenyl)methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
CID 22878667
1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]-5-(methylsulfanylmethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22878656
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(3-methoxyphenyl)-diphenylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 70211174
1-[(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 15374271
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-ethyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10951948
1-[(1R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 167109193
[(2R,3S,5R)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 67420286
1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-4-propan-2-ylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 155681132
1-[(4aR,6R,7aS)-4a-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3H-furo[2,3-e]oxasilin-6-yl]-5-methylpyrimidine-2,4-dione
CID 10746556
3-[[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile
CID 155649573
N-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2,2,2-trifluoroacetamide
CID 151747911
aminophosphonous acid;1-[(2S,4S,5R)-2-[bis(2-methoxyphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67128459

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R,5R)-2-(4-aminobutoxymethyl)-5-[2,2-bis(4-methoxyphenyl)-1-[(3-methoxyphenyl)methoxy]-2-phenylethyl]-4-[tert-butyl(dimethyl)silyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,4R,5R)-2-(4-aminobutoxymethyl)-5-[2,2-bis(4-methoxyphenyl)-1-[(3-methoxyphenyl)methoxy]-2-phenylethyl]-4-[tert-butyl(dimethyl)silyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 22878659) is 1-[(2S,4R,5R)-2-(4-aminobutoxymethyl)-5-[2,2-bis(4-methoxyphenyl)-1-[(3-methoxyphenyl)methoxy]-2-phenylethyl]-4-[tert-butyl(dimethyl)silyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,4R,5R)-2-(4-aminobutoxymethyl)-5-[2,2-bis(4-methoxyphenyl)-1-[(3-methoxyphenyl)methoxy]-2-phenylethyl]-4-[tert-butyl(dimethyl)silyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,4R,5R)-2-(4-aminobutoxymethyl)-5-[2,2-bis(4-methoxyphenyl)-1-[(3-methoxyphenyl)methoxy]-2-phenylethyl]-4-[tert-butyl(dimethyl)silyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(OCc2cccc(OC)c2)[C@H]2O[C@@](COCCCCN)(n3cc(C)c(=O)[nH]c3=O)C[C@@]2(O)[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of 1-[(2S,4R,5R)-2-(4-aminobutoxymethyl)-5-[2,2-bis(4-methoxyphenyl)-1-[(3-methoxyphenyl)methoxy]-2-phenylethyl]-4-[tert-butyl(dimethyl)silyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is CLFKIXSGRUILEI-JPEYYPCNSA-N. The full InChI is InChI=1S/C50H65N3O9Si/c1-35-31-53(46(55)52-45(35)54)48(34-60-29-14-13-28-51)33-49(56,63(8,9)47(2,3)4)43(62-48)44(61-32-36-16-15-19-42(30-36)59-7)50(37-17-11-10-12-18-37,38-20-24-40(57-5)25-21-38)39-22-26-41(58-6)27-23-39/h10-12,15-27,30-31,43-44,56H,13-14,28-29,32-34,51H2,1-9H3,(H,52,54,55)/t43-,44?,48+,49-/m1/s1.
What are the key properties of 1-[(2S,4R,5R)-2-(4-aminobutoxymethyl)-5-[2,2-bis(4-methoxyphenyl)-1-[(3-methoxyphenyl)methoxy]-2-phenylethyl]-4-[tert-butyl(dimethyl)silyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2S,4R,5R)-2-(4-aminobutoxymethyl)-5-[2,2-bis(4-methoxyphenyl)-1-[(3-methoxyphenyl)methoxy]-2-phenylethyl]-4-[tert-butyl(dimethyl)silyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 880.17 g/mol, XLogP of 7.47, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R,5R)-2-(4-aminobutoxymethyl)-5-[2,2-bis(4-methoxyphenyl)-1-[(3-methoxyphenyl)methoxy]-2-phenylethyl]-4-[tert-butyl(dimethyl)silyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 22878659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).