methyl (2S,3S,4S,5R,6S)-6-(5-fluoro-4-phenylmethoxypyrimidin-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate

C18H19FN2O8 — CID 70562285

IUPACmethyl (2S,3S,4S,5R,6S)-6-(5-fluoro-4-phenylmethoxypyrimidin-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ncc(F)c(OCc3ccccc3)n2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H19FN2O8/c1-26-16(25)14-12(23)11(22)13(24)17(28-14)29-18-20-7-10(19)15(21-18)27-8-9-5-3-2-4-6-9/h2-7,11-14,17,22-24H,8H2,1H3/t11-,12-,13+,14-,17-/m0/s1
InChIKeyGUZQPXGNCQFRSP-LHLGERLTSA-N
MW410.35 g/mol
LogP-0.45
Rot. Bonds6

About methyl (2S,3S,4S,5R,6S)-6-(5-fluoro-4-phenylmethoxypyrimidin-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-6-(5-fluoro-4-phenylmethoxypyrimidin-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 70562285) has the molecular formula C18H19FN2O8 and a molecular weight of 410.35 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-6-(5-fluoro-4-phenylmethoxypyrimidin-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-6-(5-fluoro-4-phenylmethoxypyrimidin-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID70562285
Molecular FormulaC18H19FN2O8
Molecular Weight410.35 g/mol
Exact Mass410.11
IUPAC Namemethyl (2S,3S,4S,5R,6S)-6-(5-fluoro-4-phenylmethoxypyrimidin-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ncc(F)c(OCc3ccccc3)n2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H19FN2O8/c1-26-16(25)14-12(23)11(22)13(24)17(28-14)29-18-20-7-10(19)15(21-18)27-8-9-5-3-2-4-6-9/h2-7,11-14,17,22-24H,8H2,1H3/t11-,12-,13+,14-,17-/m0/s1
InChIKeyGUZQPXGNCQFRSP-LHLGERLTSA-N
XLogP-0.45
TPSA140.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-6-(5-fluoro-4-phenylmethoxypyrimidin-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-6-(5-fluoro-4-phenylmethoxypyrimidin-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate (CID 70562285) is methyl (2S,3S,4S,5R,6S)-6-(5-fluoro-4-phenylmethoxypyrimidin-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-6-(5-fluoro-4-phenylmethoxypyrimidin-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-6-(5-fluoro-4-phenylmethoxypyrimidin-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ncc(F)c(OCc3ccccc3)n2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-6-(5-fluoro-4-phenylmethoxypyrimidin-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is GUZQPXGNCQFRSP-LHLGERLTSA-N. The full InChI is InChI=1S/C18H19FN2O8/c1-26-16(25)14-12(23)11(22)13(24)17(28-14)29-18-20-7-10(19)15(21-18)27-8-9-5-3-2-4-6-9/h2-7,11-14,17,22-24H,8H2,1H3/t11-,12-,13+,14-,17-/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-6-(5-fluoro-4-phenylmethoxypyrimidin-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-6-(5-fluoro-4-phenylmethoxypyrimidin-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 410.35 g/mol, XLogP of -0.45, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-6-(5-fluoro-4-phenylmethoxypyrimidin-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 70562285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).