1-[(2R,3S,4S,5R)-3,5-bis(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione

C33H34F2N2O6 — CID 175677961

IUPAC1-[(2R,3S,4S,5R)-3,5-bis(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@](CF)(COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2CF)c(=O)n1COCc1ccccc1
InChIInChI=1S/C33H34F2N2O6/c34-18-28-30(42-21-27-14-8-3-9-15-27)33(22-35,23-40-19-25-10-4-1-5-11-25)43-31(28)36-17-16-29(38)37(32(36)39)24-41-20-26-12-6-2-7-13-26/h1-17,28,30-31H,18-24H2/t28-,30-,31+,33+/m0/s1
InChIKeyXYVDPPIPFMSCSB-LBJLWFCUSA-N
MW592.64 g/mol
LogP4.81
Rot. Bonds14

About 1-[(2R,3S,4S,5R)-3,5-bis(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione

1-[(2R,3S,4S,5R)-3,5-bis(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione (PubChem CID 175677961) has the molecular formula C33H34F2N2O6 and a molecular weight of 592.64 g/mol. Its IUPAC name is 1-[(2R,3S,4S,5R)-3,5-bis(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S,4S,5R)-3,5-bis(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
PubChem CID175677961
Molecular FormulaC33H34F2N2O6
Molecular Weight592.64 g/mol
Exact Mass592.24
IUPAC Name1-[(2R,3S,4S,5R)-3,5-bis(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@](CF)(COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2CF)c(=O)n1COCc1ccccc1
InChIInChI=1S/C33H34F2N2O6/c34-18-28-30(42-21-27-14-8-3-9-15-27)33(22-35,23-40-19-25-10-4-1-5-11-25)43-31(28)36-17-16-29(38)37(32(36)39)24-41-20-26-12-6-2-7-13-26/h1-17,28,30-31H,18-24H2/t28-,30-,31+,33+/m0/s1
InChIKeyXYVDPPIPFMSCSB-LBJLWFCUSA-N
XLogP4.81
TPSA80.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.64
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(2R,3S,4S,5R)-3,5-bis(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 175677956
1-[(2R,3S,4S,5R)-5-(fluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 122516438
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59243561
5-fluoro-1-[(2R,3R,4S,5R)-5-(fluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 169068630
1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 143414579
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 170334053
[2-(4-benzamido-2-oxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 170167606
[(3R,4S,5R)-4-hydroxy-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate
CID 11479329
1-[5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123486478
[(2R,3R,4S,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 169068543
1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
CID 175677943
1-[(4R,6R,6aS)-2,2-dimethyl-6-[2-(trioxidanylsulfanyloxy)ethoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59243543

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4S,5R)-3,5-bis(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3S,4S,5R)-3,5-bis(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione (CID 175677961) is 1-[(2R,3S,4S,5R)-3,5-bis(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S,4S,5R)-3,5-bis(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3S,4S,5R)-3,5-bis(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione is O=c1ccn([C@@H]2O[C@](CF)(COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2CF)c(=O)n1COCc1ccccc1.
What is the InChIKey of 1-[(2R,3S,4S,5R)-3,5-bis(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione?
The InChIKey is XYVDPPIPFMSCSB-LBJLWFCUSA-N. The full InChI is InChI=1S/C33H34F2N2O6/c34-18-28-30(42-21-27-14-8-3-9-15-27)33(22-35,23-40-19-25-10-4-1-5-11-25)43-31(28)36-17-16-29(38)37(32(36)39)24-41-20-26-12-6-2-7-13-26/h1-17,28,30-31H,18-24H2/t28-,30-,31+,33+/m0/s1.
What are the key properties of 1-[(2R,3S,4S,5R)-3,5-bis(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione?
1-[(2R,3S,4S,5R)-3,5-bis(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione has a molecular weight of 592.64 g/mol, XLogP of 4.81, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4S,5R)-3,5-bis(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 175677961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).