1-[(2R,3S,4R,5R)-5-(bromomethyl)-3-fluoro-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione

C30H27BrF2N2O6 — CID 169068197

IUPAC1-[(2R,3S,4R,5R)-5-(bromomethyl)-3-fluoro-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILESCOc1ccc(C(O[C@H]2[C@H](F)[C@H](n3cc(F)c(=O)[nH]c3=O)O[C@@]2(CO)CBr)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H27BrF2N2O6/c1-39-22-14-12-21(13-15-22)30(19-8-4-2-5-9-19,20-10-6-3-7-11-20)40-25-24(33)27(41-29(25,17-31)18-36)35-16-23(32)26(37)34-28(35)38/h2-16,24-25,27,36H,17-18H2,1H3,(H,34,37,38)/t24-,25-,27+,29+/m0/s1
InChIKeyMIUWNDXIXFUOBW-OFPSWZBWSA-N
MW629.45 g/mol
LogP4.05
Rot. Bonds9

About 1-[(2R,3S,4R,5R)-5-(bromomethyl)-3-fluoro-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione

1-[(2R,3S,4R,5R)-5-(bromomethyl)-3-fluoro-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione (PubChem CID 169068197) has the molecular formula C30H27BrF2N2O6 and a molecular weight of 629.45 g/mol. Its IUPAC name is 1-[(2R,3S,4R,5R)-5-(bromomethyl)-3-fluoro-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S,4R,5R)-5-(bromomethyl)-3-fluoro-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
PubChem CID169068197
Molecular FormulaC30H27BrF2N2O6
Molecular Weight629.45 g/mol
Exact Mass628.10
IUPAC Name1-[(2R,3S,4R,5R)-5-(bromomethyl)-3-fluoro-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILESCOc1ccc(C(O[C@H]2[C@H](F)[C@H](n3cc(F)c(=O)[nH]c3=O)O[C@@]2(CO)CBr)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H27BrF2N2O6/c1-39-22-14-12-21(13-15-22)30(19-8-4-2-5-9-19,20-10-6-3-7-11-20)40-25-24(33)27(41-29(25,17-31)18-36)35-16-23(32)26(37)34-28(35)38/h2-16,24-25,27,36H,17-18H2,1H3,(H,34,37,38)/t24-,25-,27+,29+/m0/s1
InChIKeyMIUWNDXIXFUOBW-OFPSWZBWSA-N
XLogP4.05
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.45
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 169068389
1-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 169068671
1-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 175678020
1-[(2R,3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 169068427
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
5-fluoro-1-[(2R,3S,4R,5S)-3-fluoro-5-(fluoromethyl)-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 170387842
1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 172642391
1-[5-(chloromethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 123183815
5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]thiolan-2-yl]pyrimidine-2,4-dione
CID 175677701
1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-3-fluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 175677882
1-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(4-methoxyphenyl)-diphenylmethoxy]oxan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10007969
1-[(2R,4S,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 50989243

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4R,5R)-5-(bromomethyl)-3-fluoro-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3S,4R,5R)-5-(bromomethyl)-3-fluoro-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione (CID 169068197) is 1-[(2R,3S,4R,5R)-5-(bromomethyl)-3-fluoro-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S,4R,5R)-5-(bromomethyl)-3-fluoro-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3S,4R,5R)-5-(bromomethyl)-3-fluoro-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione is COc1ccc(C(O[C@H]2[C@H](F)[C@H](n3cc(F)c(=O)[nH]c3=O)O[C@@]2(CO)CBr)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[(2R,3S,4R,5R)-5-(bromomethyl)-3-fluoro-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is MIUWNDXIXFUOBW-OFPSWZBWSA-N. The full InChI is InChI=1S/C30H27BrF2N2O6/c1-39-22-14-12-21(13-15-22)30(19-8-4-2-5-9-19,20-10-6-3-7-11-20)40-25-24(33)27(41-29(25,17-31)18-36)35-16-23(32)26(37)34-28(35)38/h2-16,24-25,27,36H,17-18H2,1H3,(H,34,37,38)/t24-,25-,27+,29+/m0/s1.
What are the key properties of 1-[(2R,3S,4R,5R)-5-(bromomethyl)-3-fluoro-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
1-[(2R,3S,4R,5R)-5-(bromomethyl)-3-fluoro-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 629.45 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4R,5R)-5-(bromomethyl)-3-fluoro-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 169068197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).