[(2R,3S,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(phosphonooxymethyl)thiolan-3-yl] benzoate

C23H21FN3O8PS — CID 121315044

IUPAC[(2R,3S,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(phosphonooxymethyl)thiolan-3-yl] benzoate
SMILESO=C(Nc1ccn([C@@H]2S[C@H](COP(=O)(O)O)[C@@H](OC(=O)c3ccccc3)[C@@H]2F)c(=O)n1)c1ccccc1
InChIInChI=1S/C23H21FN3O8PS/c24-18-19(35-22(29)15-9-5-2-6-10-15)16(13-34-36(31,32)33)37-21(18)27-12-11-17(26-23(27)30)25-20(28)14-7-3-1-4-8-14/h1-12,16,18-19,21H,13H2,(H2,31,32,33)(H,25,26,28,30)/t16-,18+,19-,21-/m1/s1
InChIKeyBPETVUVOWNMMLE-WQZMEWCLSA-N
MW549.47 g/mol
LogP2.78
Rot. Bonds8

About [(2R,3S,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(phosphonooxymethyl)thiolan-3-yl] benzoate

[(2R,3S,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(phosphonooxymethyl)thiolan-3-yl] benzoate (PubChem CID 121315044) has the molecular formula C23H21FN3O8PS and a molecular weight of 549.47 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(phosphonooxymethyl)thiolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(phosphonooxymethyl)thiolan-3-yl] benzoate
PubChem CID121315044
Molecular FormulaC23H21FN3O8PS
Molecular Weight549.47 g/mol
Exact Mass549.08
IUPAC Name[(2R,3S,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(phosphonooxymethyl)thiolan-3-yl] benzoate
SMILESO=C(Nc1ccn([C@@H]2S[C@H](COP(=O)(O)O)[C@@H](OC(=O)c3ccccc3)[C@@H]2F)c(=O)n1)c1ccccc1
InChIInChI=1S/C23H21FN3O8PS/c24-18-19(35-22(29)15-9-5-2-6-10-15)16(13-34-36(31,32)33)37-21(18)27-12-11-17(26-23(27)30)25-20(28)14-7-3-1-4-8-14/h1-12,16,18-19,21H,13H2,(H2,31,32,33)(H,25,26,28,30)/t16-,18+,19-,21-/m1/s1
InChIKeyBPETVUVOWNMMLE-WQZMEWCLSA-N
XLogP2.78
TPSA157.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.47
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)thiolan-3-yl] benzoate
CID 130297988
[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 59289277
azane;[(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate
CID 155167342
N-[1-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxythiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 59628378
[(2R,3S,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-azido-3-benzoyloxythiolan-2-yl]methyl benzoate
CID 10816149
[5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate
CID 140549413
benzoic acid;N-[1-[3-fluoro-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 145072918
[(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(iodosulfanyloxymethyl)oxolan-3-yl] benzoate
CID 166955764
[(2S,4R)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate
CID 68776279
[(2S)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate
CID 131730078
[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-methyl-5-propan-2-yloxolan-3-yl] benzoate
CID 66804337
[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate
CID 175034857

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(phosphonooxymethyl)thiolan-3-yl] benzoate?
The IUPAC name of [(2R,3S,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(phosphonooxymethyl)thiolan-3-yl] benzoate (CID 121315044) is [(2R,3S,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(phosphonooxymethyl)thiolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(phosphonooxymethyl)thiolan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(phosphonooxymethyl)thiolan-3-yl] benzoate is O=C(Nc1ccn([C@@H]2S[C@H](COP(=O)(O)O)[C@@H](OC(=O)c3ccccc3)[C@@H]2F)c(=O)n1)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(phosphonooxymethyl)thiolan-3-yl] benzoate?
The InChIKey is BPETVUVOWNMMLE-WQZMEWCLSA-N. The full InChI is InChI=1S/C23H21FN3O8PS/c24-18-19(35-22(29)15-9-5-2-6-10-15)16(13-34-36(31,32)33)37-21(18)27-12-11-17(26-23(27)30)25-20(28)14-7-3-1-4-8-14/h1-12,16,18-19,21H,13H2,(H2,31,32,33)(H,25,26,28,30)/t16-,18+,19-,21-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(phosphonooxymethyl)thiolan-3-yl] benzoate?
[(2R,3S,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(phosphonooxymethyl)thiolan-3-yl] benzoate has a molecular weight of 549.47 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(phosphonooxymethyl)thiolan-3-yl] benzoate is sourced from PubChem (CID 121315044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).