[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-[(R)-fluoro(phenylsulfanyl)methyl]oxolan-3-yl] acetate

C19H19FN2O7S — CID 10410860

IUPAC[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-[(R)-fluoro(phenylsulfanyl)methyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@H](F)Sc1ccccc1
InChIInChI=1S/C19H19FN2O7S/c1-10(23)27-14-15(17(20)30-12-6-4-3-5-7-12)29-18(16(14)28-11(2)24)22-9-8-13(25)21-19(22)26/h3-9,14-18H,1-2H3,(H,21,25,26)/t14-,15+,16-,17-,18-/m1/s1
InChIKeyGLLKNZRBSBSKHJ-CWQOZTLDSA-N
MW438.43 g/mol
LogP1.39
Rot. Bonds6

About [(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-[(R)-fluoro(phenylsulfanyl)methyl]oxolan-3-yl] acetate

[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-[(R)-fluoro(phenylsulfanyl)methyl]oxolan-3-yl] acetate (PubChem CID 10410860) has the molecular formula C19H19FN2O7S and a molecular weight of 438.43 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-[(R)-fluoro(phenylsulfanyl)methyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-[(R)-fluoro(phenylsulfanyl)methyl]oxolan-3-yl] acetate
PubChem CID10410860
Molecular FormulaC19H19FN2O7S
Molecular Weight438.43 g/mol
Exact Mass438.09
IUPAC Name[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-[(R)-fluoro(phenylsulfanyl)methyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@H](F)Sc1ccccc1
InChIInChI=1S/C19H19FN2O7S/c1-10(23)27-14-15(17(20)30-12-6-4-3-5-7-12)29-18(16(14)28-11(2)24)22-9-8-13(25)21-19(22)26/h3-9,14-18H,1-2H3,(H,21,25,26)/t14-,15+,16-,17-,18-/m1/s1
InChIKeyGLLKNZRBSBSKHJ-CWQOZTLDSA-N
XLogP1.39
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-[fluoro(phenylsulfanyl)methyl]oxolan-3-yl] acetate
CID 15216657
[(2R,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate
CID 13323334
ethyl (2R,3R)-2-amino-3-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxypropanoate
CID 86587948
[(2R,3R,4R,5R)-4-acetyloxy-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10601260
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 12896719
[(2R,3R,4R,5S)-5-[1,2-bis(methylsulfonyloxy)ethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 102413502
bis[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] butanedioate
CID 169087902
[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 170319167
[(2S,5S)-4-bromooxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 57225900
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl] 3-hydroxypropanoate
CID 154289578
1-[(2R,3R,4S,5S)-5-[(R)-fluoro(methylsulfanyl)methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 175676588
[(2R,3R,3aR,6S,6aS)-6-acetyloxy-2-(2,4-dioxopyrimidin-1-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 124896552

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-[(R)-fluoro(phenylsulfanyl)methyl]oxolan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-[(R)-fluoro(phenylsulfanyl)methyl]oxolan-3-yl] acetate (CID 10410860) is [(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-[(R)-fluoro(phenylsulfanyl)methyl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-[(R)-fluoro(phenylsulfanyl)methyl]oxolan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-[(R)-fluoro(phenylsulfanyl)methyl]oxolan-3-yl] acetate is CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@H](F)Sc1ccccc1.
What is the InChIKey of [(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-[(R)-fluoro(phenylsulfanyl)methyl]oxolan-3-yl] acetate?
The InChIKey is GLLKNZRBSBSKHJ-CWQOZTLDSA-N. The full InChI is InChI=1S/C19H19FN2O7S/c1-10(23)27-14-15(17(20)30-12-6-4-3-5-7-12)29-18(16(14)28-11(2)24)22-9-8-13(25)21-19(22)26/h3-9,14-18H,1-2H3,(H,21,25,26)/t14-,15+,16-,17-,18-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-[(R)-fluoro(phenylsulfanyl)methyl]oxolan-3-yl] acetate?
[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-[(R)-fluoro(phenylsulfanyl)methyl]oxolan-3-yl] acetate has a molecular weight of 438.43 g/mol, XLogP of 1.39, 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)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-[(R)-fluoro(phenylsulfanyl)methyl]oxolan-3-yl] acetate is sourced from PubChem (CID 10410860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).