[(2R,3S,5R)-5-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate

C26H31FN2O8 — CID 13022657

IUPAC[(2R,3S,5R)-5-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
SMILESCCCCC(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)n(C(=O)c3ccccc3)c2=O)C[C@@H]1OC(=O)CCCC
InChIInChI=1S/C26H31FN2O8/c1-3-5-12-22(30)35-16-20-19(37-23(31)13-6-4-2)14-21(36-20)28-15-18(27)25(33)29(26(28)34)24(32)17-10-8-7-9-11-17/h7-11,15,19-21H,3-6,12-14,16H2,1-2H3/t19-,20+,21+/m0/s1
InChIKeyVEFLYQSOBNXVAH-PWRODBHTSA-N
MW518.54 g/mol
LogP2.96
Rot. Bonds11

About [(2R,3S,5R)-5-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate

[(2R,3S,5R)-5-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate (PubChem CID 13022657) has the molecular formula C26H31FN2O8 and a molecular weight of 518.54 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
PubChem CID13022657
Molecular FormulaC26H31FN2O8
Molecular Weight518.54 g/mol
Exact Mass518.21
IUPAC Name[(2R,3S,5R)-5-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
SMILESCCCCC(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)n(C(=O)c3ccccc3)c2=O)C[C@@H]1OC(=O)CCCC
InChIInChI=1S/C26H31FN2O8/c1-3-5-12-22(30)35-16-20-19(37-23(31)13-6-4-2)14-21(36-20)28-15-18(27)25(33)29(26(28)34)24(32)17-10-8-7-9-11-17/h7-11,15,19-21H,3-6,12-14,16H2,1-2H3/t19-,20+,21+/m0/s1
InChIKeyVEFLYQSOBNXVAH-PWRODBHTSA-N
XLogP2.96
TPSA122.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
CID 13022654
3-benzoyl-1-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 14179364
[(2S,5S)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dodecanoate
CID 57096587
[(2R,3S,5R)-5-[3-(4-butoxybenzoyl)-5-fluoro-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl acetate
CID 12806024
[(2R,3R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 11432871
3-benzoyl-5-fluoro-1-[(2S,5S)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 57212411
3-benzoyl-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57316539
[3-[(2R,4S,5R)-4-butanoyloxy-5-(butanoyloxymethyl)oxolan-2-yl]-2,6-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]methyl heptanoate
CID 54573718
[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 10961359
[5-(4-amino-2-oxopyrimidin-1-yl)-3-octanoyloxyoxolan-2-yl]methyl octanoate
CID 142834334
3-benzoyl-1-[(2R,4S,5R)-5-(butoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139643390
[(2S,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(bromomethyl)oxolan-3-yl] benzoate
CID 11260800

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate?
The IUPAC name of [(2R,3S,5R)-5-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate (CID 13022657) is [(2R,3S,5R)-5-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate.
What is the SMILES notation for [(2R,3S,5R)-5-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate?
The canonical SMILES for [(2R,3S,5R)-5-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate is CCCCC(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)n(C(=O)c3ccccc3)c2=O)C[C@@H]1OC(=O)CCCC.
What is the InChIKey of [(2R,3S,5R)-5-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate?
The InChIKey is VEFLYQSOBNXVAH-PWRODBHTSA-N. The full InChI is InChI=1S/C26H31FN2O8/c1-3-5-12-22(30)35-16-20-19(37-23(31)13-6-4-2)14-21(36-20)28-15-18(27)25(33)29(26(28)34)24(32)17-10-8-7-9-11-17/h7-11,15,19-21H,3-6,12-14,16H2,1-2H3/t19-,20+,21+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate?
[(2R,3S,5R)-5-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate has a molecular weight of 518.54 g/mol, XLogP of 2.96, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate is sourced from PubChem (CID 13022657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).