2-O-[(2R,3S,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 1-O-methyl oxalate

C28H29FN2O9 — CID 134251382

IUPAC2-O-[(2R,3S,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 1-O-methyl oxalate
SMILESCOC(=O)C(=O)O[C@@]1(C)[C@H](OCc2ccccc2)[C@@](CF)(COCc2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C28H29FN2O9/c1-27(39-23(34)22(33)36-2)24(38-16-20-11-7-4-8-12-20)28(17-29,18-37-15-19-9-5-3-6-10-19)40-25(27)31-14-13-21(32)30-26(31)35/h3-14,24-25H,15-18H2,1-2H3,(H,30,32,35)/t24-,25+,27-,28+/m0/s1
InChIKeyAODCMCOMDSLBDN-XKXQUDOTSA-N
MW556.54 g/mol
LogP2.05
Rot. Bonds10

About 2-O-[(2R,3S,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 1-O-methyl oxalate

2-O-[(2R,3S,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 1-O-methyl oxalate (PubChem CID 134251382) has the molecular formula C28H29FN2O9 and a molecular weight of 556.54 g/mol. Its IUPAC name is 2-O-[(2R,3S,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 1-O-methyl oxalate.

Molecular Properties

Compound Name2-O-[(2R,3S,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 1-O-methyl oxalate
PubChem CID134251382
Molecular FormulaC28H29FN2O9
Molecular Weight556.54 g/mol
Exact Mass556.19
IUPAC Name2-O-[(2R,3S,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 1-O-methyl oxalate
SMILESCOC(=O)C(=O)O[C@@]1(C)[C@H](OCc2ccccc2)[C@@](CF)(COCc2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C28H29FN2O9/c1-27(39-23(34)22(33)36-2)24(38-16-20-11-7-4-8-12-20)28(17-29,18-37-15-19-9-5-3-6-10-19)40-25(27)31-14-13-21(32)30-26(31)35/h3-14,24-25H,15-18H2,1-2H3,(H,30,32,35)/t24-,25+,27-,28+/m0/s1
InChIKeyAODCMCOMDSLBDN-XKXQUDOTSA-N
XLogP2.05
TPSA135.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.54
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-O-[(2R,3S,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 1-O-methyl oxalate with MolForge

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Related Compounds

1-[5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123486478
1-[(2R,3S,4S,5R)-5-(fluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 122516438
1-[(2R,3R,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118019517
1-[(3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118594350
1-[(2R,3S,4R,5R)-3-fluoro-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67439872
1-[(2R,3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 122573474
1-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118012832
1-[(2R,3S,4S,5R)-5-(difluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118294339
[(2S,4S,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2,3-difluoro-4-methyloxolan-2-yl]methyl benzoate
CID 126723883
[(2R,3R,4S,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 169068543
methyl 5-(2,4-dioxopyrimidin-1-yl)-3-methyl-2-(phenylmethoxymethyl)oxolane-3-carboxylate
CID 59278885
1-[(2R,3R,4S,5R)-5-(azidomethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 72714144

Frequently Asked Questions

What is the IUPAC name of 2-O-[(2R,3S,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 1-O-methyl oxalate?
The IUPAC name of 2-O-[(2R,3S,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 1-O-methyl oxalate (CID 134251382) is 2-O-[(2R,3S,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 1-O-methyl oxalate.
What is the SMILES notation for 2-O-[(2R,3S,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 1-O-methyl oxalate?
The canonical SMILES for 2-O-[(2R,3S,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 1-O-methyl oxalate is COC(=O)C(=O)O[C@@]1(C)[C@H](OCc2ccccc2)[C@@](CF)(COCc2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 2-O-[(2R,3S,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 1-O-methyl oxalate?
The InChIKey is AODCMCOMDSLBDN-XKXQUDOTSA-N. The full InChI is InChI=1S/C28H29FN2O9/c1-27(39-23(34)22(33)36-2)24(38-16-20-11-7-4-8-12-20)28(17-29,18-37-15-19-9-5-3-6-10-19)40-25(27)31-14-13-21(32)30-26(31)35/h3-14,24-25H,15-18H2,1-2H3,(H,30,32,35)/t24-,25+,27-,28+/m0/s1.
What are the key properties of 2-O-[(2R,3S,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 1-O-methyl oxalate?
2-O-[(2R,3S,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 1-O-methyl oxalate has a molecular weight of 556.54 g/mol, XLogP of 2.05, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(2R,3S,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 1-O-methyl oxalate is sourced from PubChem (CID 134251382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).