[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate

C24H21F2N3O6 — CID 90247878

IUPAC[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@]1(F)[C@H](n2ccc(N)nc2=O)O[C@](F)(COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C24H21F2N3O6/c1-23(25)20(34-19(31)16-10-6-3-7-11-16)24(26,14-33-18(30)15-8-4-2-5-9-15)35-21(23)29-13-12-17(27)28-22(29)32/h2-13,20-21H,14H2,1H3,(H2,27,28,32)/t20-,21+,23+,24+/m0/s1
InChIKeyOWFFMVAUWWFVGV-XWVZOOPGSA-N
MW485.44 g/mol
LogP2.83
Rot. Bonds6

About [(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate

[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 90247878) has the molecular formula C24H21F2N3O6 and a molecular weight of 485.44 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate
PubChem CID90247878
Molecular FormulaC24H21F2N3O6
Molecular Weight485.44 g/mol
Exact Mass485.14
IUPAC Name[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@]1(F)[C@H](n2ccc(N)nc2=O)O[C@](F)(COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C24H21F2N3O6/c1-23(25)20(34-19(31)16-10-6-3-7-11-16)24(26,14-33-18(30)15-8-4-2-5-9-15)35-21(23)29-13-12-17(27)28-22(29)32/h2-13,20-21H,14H2,1H3,(H2,27,28,32)/t20-,21+,23+,24+/m0/s1
InChIKeyOWFFMVAUWWFVGV-XWVZOOPGSA-N
XLogP2.83
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 126553862
[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2-fluorooxolan-2-yl]methyl benzoate
CID 166734210
[(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 118012822
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 67175371
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate
CID 129150056
[(2R,3R,4S,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-ethyl-5-fluoro-3,4-dimethyloxolan-3-yl] acetate
CID 90251511
[(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 66696293
[(2S,3S,4R,5R)-3-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate
CID 90248045
4-amino-1-[5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 123389175
4-amino-1-[(3R,4S,5S)-3-azido-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 90254326
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59837284
[5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-(18F)fluorooxolan-2-yl]methyl benzoate
CID 69098034

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate (CID 90247878) is [(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate is C[C@]1(F)[C@H](n2ccc(N)nc2=O)O[C@](F)(COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate?
The InChIKey is OWFFMVAUWWFVGV-XWVZOOPGSA-N. The full InChI is InChI=1S/C24H21F2N3O6/c1-23(25)20(34-19(31)16-10-6-3-7-11-16)24(26,14-33-18(30)15-8-4-2-5-9-15)35-21(23)29-13-12-17(27)28-22(29)32/h2-13,20-21H,14H2,1H3,(H2,27,28,32)/t20-,21+,23+,24+/m0/s1.
What are the key properties of [(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate?
[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 485.44 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 90247878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).