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

C24H21FN2O9 — CID 175745234

IUPAC2-[[(2R,3R,4R,5R)-3-(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid
SMILESC[C@]1(F)[C@H](n2ccc(=O)[nH]c2=O)O[C@H](C(O)c2ccccc2C(=O)O)[C@]1(O)c1ccccc1C(=O)O
InChIInChI=1S/C24H21FN2O9/c1-23(25)21(27-11-10-16(28)26-22(27)34)36-18(17(29)12-6-2-3-7-13(12)19(30)31)24(23,35)15-9-5-4-8-14(15)20(32)33/h2-11,17-18,21,29,35H,1H3,(H,30,31)(H,32,33)(H,26,28,34)/t17?,18-,21-,23+,24-/m1/s1
InChIKeyVFCJMXODQFSBCY-KIALIRCHSA-N
MW500.44 g/mol
LogP1.18
Rot. Bonds6

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

2-[[(2R,3R,4R,5R)-3-(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid (PubChem CID 175745234) has the molecular formula C24H21FN2O9 and a molecular weight of 500.44 g/mol. Its IUPAC name is 2-[[(2R,3R,4R,5R)-3-(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid.

Molecular Properties

Compound Name2-[[(2R,3R,4R,5R)-3-(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid
PubChem CID175745234
Molecular FormulaC24H21FN2O9
Molecular Weight500.44 g/mol
Exact Mass500.12
IUPAC Name2-[[(2R,3R,4R,5R)-3-(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid
SMILESC[C@]1(F)[C@H](n2ccc(=O)[nH]c2=O)O[C@H](C(O)c2ccccc2C(=O)O)[C@]1(O)c1ccccc1C(=O)O
InChIInChI=1S/C24H21FN2O9/c1-23(25)21(27-11-10-16(28)26-22(27)34)36-18(17(29)12-6-2-3-7-13(12)19(30)31)24(23,35)15-9-5-4-8-14(15)20(32)33/h2-11,17-18,21,29,35H,1H3,(H,30,31)(H,32,33)(H,26,28,34)/t17?,18-,21-,23+,24-/m1/s1
InChIKeyVFCJMXODQFSBCY-KIALIRCHSA-N
XLogP1.18
TPSA179.15 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.44
LogP ≤ 51.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,4R,5R)-3-(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid?
The IUPAC name of 2-[[(2R,3R,4R,5R)-3-(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid (CID 175745234) is 2-[[(2R,3R,4R,5R)-3-(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid.
What is the SMILES notation for 2-[[(2R,3R,4R,5R)-3-(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid?
The canonical SMILES for 2-[[(2R,3R,4R,5R)-3-(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid is C[C@]1(F)[C@H](n2ccc(=O)[nH]c2=O)O[C@H](C(O)c2ccccc2C(=O)O)[C@]1(O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[[(2R,3R,4R,5R)-3-(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid?
The InChIKey is VFCJMXODQFSBCY-KIALIRCHSA-N. The full InChI is InChI=1S/C24H21FN2O9/c1-23(25)21(27-11-10-16(28)26-22(27)34)36-18(17(29)12-6-2-3-7-13(12)19(30)31)24(23,35)15-9-5-4-8-14(15)20(32)33/h2-11,17-18,21,29,35H,1H3,(H,30,31)(H,32,33)(H,26,28,34)/t17?,18-,21-,23+,24-/m1/s1.
What are the key properties of 2-[[(2R,3R,4R,5R)-3-(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid?
2-[[(2R,3R,4R,5R)-3-(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid has a molecular weight of 500.44 g/mol, XLogP of 1.18, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R,4R,5R)-3-(2-carboxyphenyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]-hydroxymethyl]benzoic acid is sourced from PubChem (CID 175745234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).