2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid

C23H19F2N3O8 — CID 53442659

IUPAC2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid
SMILESNc1ccn(C2OC(C(O)c3ccccc3C(=O)O)C(O)(c3ccccc3C(=O)O)C2(F)F)c(=O)n1
InChIInChI=1S/C23H19F2N3O8/c24-23(25)20(28-10-9-15(26)27-21(28)34)36-17(16(29)11-5-1-2-6-12(11)18(30)31)22(23,35)14-8-4-3-7-13(14)19(32)33/h1-10,16-17,20,29,35H,(H,30,31)(H,32,33)(H2,26,27,34)
InChIKeyFLEGKVSBDHUCTC-UHFFFAOYSA-N
MW503.41 g/mol
LogP1.38
Rot. Bonds6

About 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid

2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid (PubChem CID 53442659) has the molecular formula C23H19F2N3O8 and a molecular weight of 503.41 g/mol. Its IUPAC name is 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid.

Molecular Properties

Compound Name2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid
PubChem CID53442659
Molecular FormulaC23H19F2N3O8
Molecular Weight503.41 g/mol
Exact Mass503.11
IUPAC Name2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid
SMILESNc1ccn(C2OC(C(O)c3ccccc3C(=O)O)C(O)(c3ccccc3C(=O)O)C2(F)F)c(=O)n1
InChIInChI=1S/C23H19F2N3O8/c24-23(25)20(28-10-9-15(26)27-21(28)34)36-17(16(29)11-5-1-2-6-12(11)18(30)31)22(23,35)14-8-4-3-7-13(14)19(32)33/h1-10,16-17,20,29,35H,(H,30,31)(H,32,33)(H2,26,27,34)
InChIKeyFLEGKVSBDHUCTC-UHFFFAOYSA-N
XLogP1.38
TPSA185.20 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.41
LogP ≤ 51.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid?
The IUPAC name of 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid (CID 53442659) is 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid.
What is the SMILES notation for 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid?
The canonical SMILES for 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid is Nc1ccn(C2OC(C(O)c3ccccc3C(=O)O)C(O)(c3ccccc3C(=O)O)C2(F)F)c(=O)n1.
What is the InChIKey of 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid?
The InChIKey is FLEGKVSBDHUCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O8/c24-23(25)20(28-10-9-15(26)27-21(28)34)36-17(16(29)11-5-1-2-6-12(11)18(30)31)22(23,35)14-8-4-3-7-13(14)19(32)33/h1-10,16-17,20,29,35H,(H,30,31)(H,32,33)(H2,26,27,34).
What are the key properties of 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid?
2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid has a molecular weight of 503.41 g/mol, XLogP of 1.38, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-carboxyphenyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-hydroxymethyl]benzoic acid is sourced from PubChem (CID 53442659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).