1-[(2R,3R,4R)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one

C39H46FN5O6Si — CID 59419887

IUPAC1-[(2R,3R,4R)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
SMILESCOc1ccc(C(O[C@H](C)C2O[C@@H](n3ccc(-n4cncn4)nc3=O)[C@H](F)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H46FN5O6Si/c1-26(50-39(27-12-10-9-11-13-27,28-14-18-30(47-5)19-15-28)29-16-20-31(48-6)21-17-29)34-35(51-52(7,8)38(2,3)4)33(40)36(49-34)44-23-22-32(43-37(44)46)45-25-41-24-42-45/h9-26,33-36H,1-8H3/t26-,33-,34?,35+,36-/m1/s1
InChIKeyKMDNQYINTPCYNN-JGKGPOGXSA-N
MW727.91 g/mol
LogP6.86
Rot. Bonds12

About 1-[(2R,3R,4R)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one

1-[(2R,3R,4R)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one (PubChem CID 59419887) has the molecular formula C39H46FN5O6Si and a molecular weight of 727.91 g/mol. Its IUPAC name is 1-[(2R,3R,4R)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,3R,4R)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
PubChem CID59419887
Molecular FormulaC39H46FN5O6Si
Molecular Weight727.91 g/mol
Exact Mass727.32
IUPAC Name1-[(2R,3R,4R)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
SMILESCOc1ccc(C(O[C@H](C)C2O[C@@H](n3ccc(-n4cncn4)nc3=O)[C@H](F)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H46FN5O6Si/c1-26(50-39(27-12-10-9-11-13-27,28-14-18-30(47-5)19-15-28)29-16-20-31(48-6)21-17-29)34-35(51-52(7,8)38(2,3)4)33(40)36(49-34)44-23-22-32(43-37(44)46)45-25-41-24-42-45/h9-26,33-36H,1-8H3/t26-,33-,34?,35+,36-/m1/s1
InChIKeyKMDNQYINTPCYNN-JGKGPOGXSA-N
XLogP6.86
TPSA111.75 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.91
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(2R,3R,4S)-5-[(1S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 89043656
1-[(2R,3R,4S)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 59419888
4-amino-1-[(2R,3S,4S,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxopropyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
CID 66991095
N-[1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11422742
1-[(5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 146157216
4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-1-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
CID 10582117
4-amino-1-[(2R,3R,4R,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidin-2-one
CID 21356198
2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone
CID 118953083
N-[1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11803702
1-[(2R,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 10995850
1-[(2R,3R,4R,5R)-5-[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]ethylamino]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 170586994
(2S)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]oxirane
CID 177315684

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one?
The IUPAC name of 1-[(2R,3R,4R)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one (CID 59419887) is 1-[(2R,3R,4R)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one.
What is the SMILES notation for 1-[(2R,3R,4R)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one?
The canonical SMILES for 1-[(2R,3R,4R)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one is COc1ccc(C(O[C@H](C)C2O[C@@H](n3ccc(-n4cncn4)nc3=O)[C@H](F)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[(2R,3R,4R)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one?
The InChIKey is KMDNQYINTPCYNN-JGKGPOGXSA-N. The full InChI is InChI=1S/C39H46FN5O6Si/c1-26(50-39(27-12-10-9-11-13-27,28-14-18-30(47-5)19-15-28)29-16-20-31(48-6)21-17-29)34-35(51-52(7,8)38(2,3)4)33(40)36(49-34)44-23-22-32(43-37(44)46)45-25-41-24-42-45/h9-26,33-36H,1-8H3/t26-,33-,34?,35+,36-/m1/s1.
What are the key properties of 1-[(2R,3R,4R)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one?
1-[(2R,3R,4R)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one has a molecular weight of 727.91 g/mol, XLogP of 6.86, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one is sourced from PubChem (CID 59419887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).