(2S,3S,4R)-5-[5-fluoro-2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-3,4-dihydroxyoxolane-2-carboxylic acid

C17H16FN3O8 — CID 46876631

IUPAC(2S,3S,4R)-5-[5-fluoro-2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-3,4-dihydroxyoxolane-2-carboxylic acid
SMILESO=C(Nc1nc(=O)n(C2O[C@H](C(=O)O)[C@@H](O)[C@H]2O)cc1F)OCc1ccccc1
InChIInChI=1S/C17H16FN3O8/c18-9-6-21(14-11(23)10(22)12(29-14)15(24)25)16(26)19-13(9)20-17(27)28-7-8-4-2-1-3-5-8/h1-6,10-12,14,22-23H,7H2,(H,24,25)(H,19,20,26,27)/t10-,11+,12-,14?/m0/s1
InChIKeyRJXFJAJLNMETGM-JACPFSORSA-N
MW409.33 g/mol
LogP-0.17
Rot. Bonds5

About (2S,3S,4R)-5-[5-fluoro-2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-3,4-dihydroxyoxolane-2-carboxylic acid

(2S,3S,4R)-5-[5-fluoro-2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-3,4-dihydroxyoxolane-2-carboxylic acid (PubChem CID 46876631) has the molecular formula C17H16FN3O8 and a molecular weight of 409.33 g/mol. Its IUPAC name is (2S,3S,4R)-5-[5-fluoro-2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-3,4-dihydroxyoxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R)-5-[5-fluoro-2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-3,4-dihydroxyoxolane-2-carboxylic acid
PubChem CID46876631
Molecular FormulaC17H16FN3O8
Molecular Weight409.33 g/mol
Exact Mass409.09
IUPAC Name(2S,3S,4R)-5-[5-fluoro-2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-3,4-dihydroxyoxolane-2-carboxylic acid
SMILESO=C(Nc1nc(=O)n(C2O[C@H](C(=O)O)[C@@H](O)[C@H]2O)cc1F)OCc1ccccc1
InChIInChI=1S/C17H16FN3O8/c18-9-6-21(14-11(23)10(22)12(29-14)15(24)25)16(26)19-13(9)20-17(27)28-7-8-4-2-1-3-5-8/h1-6,10-12,14,22-23H,7H2,(H,24,25)(H,19,20,26,27)/t10-,11+,12-,14?/m0/s1
InChIKeyRJXFJAJLNMETGM-JACPFSORSA-N
XLogP-0.17
TPSA160.21 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-5-[5-fluoro-2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-3,4-dihydroxyoxolane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R)-5-[5-fluoro-2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-3,4-dihydroxyoxolane-2-carboxylic acid (CID 46876631) is (2S,3S,4R)-5-[5-fluoro-2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-3,4-dihydroxyoxolane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R)-5-[5-fluoro-2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-3,4-dihydroxyoxolane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R)-5-[5-fluoro-2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-3,4-dihydroxyoxolane-2-carboxylic acid is O=C(Nc1nc(=O)n(C2O[C@H](C(=O)O)[C@@H](O)[C@H]2O)cc1F)OCc1ccccc1.
What is the InChIKey of (2S,3S,4R)-5-[5-fluoro-2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-3,4-dihydroxyoxolane-2-carboxylic acid?
The InChIKey is RJXFJAJLNMETGM-JACPFSORSA-N. The full InChI is InChI=1S/C17H16FN3O8/c18-9-6-21(14-11(23)10(22)12(29-14)15(24)25)16(26)19-13(9)20-17(27)28-7-8-4-2-1-3-5-8/h1-6,10-12,14,22-23H,7H2,(H,24,25)(H,19,20,26,27)/t10-,11+,12-,14?/m0/s1.
What are the key properties of (2S,3S,4R)-5-[5-fluoro-2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-3,4-dihydroxyoxolane-2-carboxylic acid?
(2S,3S,4R)-5-[5-fluoro-2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-3,4-dihydroxyoxolane-2-carboxylic acid has a molecular weight of 409.33 g/mol, XLogP of -0.17, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-5-[5-fluoro-2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-3,4-dihydroxyoxolane-2-carboxylic acid is sourced from PubChem (CID 46876631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).