2-[[(2R,3R,4R,5S)-3-(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-5-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid

C24H21FN2O10 — CID 175900850

IUPAC2-[[(2R,3R,4R,5S)-3-(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-5-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid
SMILESC[C@@]1(O)[C@@](O)(c2ccccc2C(=O)O)[C@@H](C(O)c2ccccc2C(=O)O)O[C@@]1(F)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C24H21FN2O10/c1-22(35)23(36,15-9-5-4-8-14(15)20(32)33)18(17(29)12-6-2-3-7-13(12)19(30)31)37-24(22,25)27-11-10-16(28)26-21(27)34/h2-11,17-18,29,35-36H,1H3,(H,30,31)(H,32,33)(H,26,28,34)/t17?,18-,22-,23-,24+/m1/s1
InChIKeyJXHGNSFPYZKVTM-GQPPUVEYSA-N
MW516.43 g/mol
LogP0.28
Rot. Bonds6

About 2-[[(2R,3R,4R,5S)-3-(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-5-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid

2-[[(2R,3R,4R,5S)-3-(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-5-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid (PubChem CID 175900850) has the molecular formula C24H21FN2O10 and a molecular weight of 516.43 g/mol. Its IUPAC name is 2-[[(2R,3R,4R,5S)-3-(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-5-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid.

Molecular Properties

Compound Name2-[[(2R,3R,4R,5S)-3-(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-5-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid
PubChem CID175900850
Molecular FormulaC24H21FN2O10
Molecular Weight516.43 g/mol
Exact Mass516.12
IUPAC Name2-[[(2R,3R,4R,5S)-3-(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-5-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid
SMILESC[C@@]1(O)[C@@](O)(c2ccccc2C(=O)O)[C@@H](C(O)c2ccccc2C(=O)O)O[C@@]1(F)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C24H21FN2O10/c1-22(35)23(36,15-9-5-4-8-14(15)20(32)33)18(17(29)12-6-2-3-7-13(12)19(30)31)37-24(22,25)27-11-10-16(28)26-21(27)34/h2-11,17-18,29,35-36H,1H3,(H,30,31)(H,32,33)(H,26,28,34)/t17?,18-,22-,23-,24+/m1/s1
InChIKeyJXHGNSFPYZKVTM-GQPPUVEYSA-N
XLogP0.28
TPSA199.38 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.43
LogP ≤ 50.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-[[(2R,3R,4R,5S)-3-(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-5-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

Benzoic acid [3,4-dihydroxy-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methyl ester
CID 2998527
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-tert-butylbenzoate
CID 127027931
Uridine 5'-benzoate
CID 473560
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylbenzoate
CID 45482517
Uridine, 2'-deoxy-2'-fluoro-2'-methyl-, 3',5'-dibenzoate, (2'R)-
CID 11784626
((2S,3S,4R,5S)-4-Fluoro-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methyl Benzoate
CID 453021
5-(2,4-Dioxo(1,3-dihydropyrimidinyl))-4-hydroxy-2-(phenylcarbonyloxymethyl)oxo lan-3-yl benzoate
CID 2829731
[(2R,3S,4S,5R)-5-(5-but-1-ynyl-2,4-dioxo-pyrimidin-1-yl)-4-hydroxy-3-(4-methylbenzoyl)oxy-tetrahydrofuran-2-yl]methyl 4-methylbenzoate
CID 15957680
[(2R,3S,4S,5R)-5-[5-(3,3-dimethylbut-1-ynyl)-2,4-dioxo-pyrimidin-1-yl]-4-hydroxy-3-(4-methylbenzoyl)oxy-tetrahydrofuran-2-yl]methyl 4-methylbenzoate
CID 15957681
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-tert-butylbenzoate
CID 45482522
2-[(3S)-3-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]prop-1-ynyl]benzoic acid
CID 171344772
Uridine 2',3'-dibenzoate
CID 6452205

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,4R,5S)-3-(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-5-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid?
The IUPAC name of 2-[[(2R,3R,4R,5S)-3-(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-5-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid (CID 175900850) is 2-[[(2R,3R,4R,5S)-3-(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-5-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid.
What is the SMILES notation for 2-[[(2R,3R,4R,5S)-3-(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-5-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid?
The canonical SMILES for 2-[[(2R,3R,4R,5S)-3-(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-5-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid is C[C@@]1(O)[C@@](O)(c2ccccc2C(=O)O)[C@@H](C(O)c2ccccc2C(=O)O)O[C@@]1(F)n1ccc(=O)[nH]c1=O.
What is the InChIKey of 2-[[(2R,3R,4R,5S)-3-(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-5-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid?
The InChIKey is JXHGNSFPYZKVTM-GQPPUVEYSA-N. The full InChI is InChI=1S/C24H21FN2O10/c1-22(35)23(36,15-9-5-4-8-14(15)20(32)33)18(17(29)12-6-2-3-7-13(12)19(30)31)37-24(22,25)27-11-10-16(28)26-21(27)34/h2-11,17-18,29,35-36H,1H3,(H,30,31)(H,32,33)(H,26,28,34)/t17?,18-,22-,23-,24+/m1/s1.
What are the key properties of 2-[[(2R,3R,4R,5S)-3-(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-5-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid?
2-[[(2R,3R,4R,5S)-3-(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-5-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid has a molecular weight of 516.43 g/mol, XLogP of 0.28, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R,4R,5S)-3-(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-5-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid is sourced from PubChem (CID 175900850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).