[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-2-yl]methyl 2-acetyloxy-2-methylpropanoate

C16H22FN3O6 — CID 170172271

IUPAC[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-2-yl]methyl 2-acetyloxy-2-methylpropanoate
SMILESCC(=O)OC(C)(C)C(=O)OC[C@]1(C)CC[C@H](n2cc(F)c(N)nc2=O)O1
InChIInChI=1S/C16H22FN3O6/c1-9(21)25-15(2,3)13(22)24-8-16(4)6-5-11(26-16)20-7-10(17)12(18)19-14(20)23/h7,11H,5-6,8H2,1-4H3,(H2,18,19,23)/t11-,16+/m1/s1
InChIKeyVQCIFXSIXLJCHE-BZNIZROVSA-N
MW371.37 g/mol
LogP0.92
Rot. Bonds5

About [(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-2-yl]methyl 2-acetyloxy-2-methylpropanoate

[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-2-yl]methyl 2-acetyloxy-2-methylpropanoate (PubChem CID 170172271) has the molecular formula C16H22FN3O6 and a molecular weight of 371.37 g/mol. Its IUPAC name is [(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-2-yl]methyl 2-acetyloxy-2-methylpropanoate.

Molecular Properties

Compound Name[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-2-yl]methyl 2-acetyloxy-2-methylpropanoate
PubChem CID170172271
Molecular FormulaC16H22FN3O6
Molecular Weight371.37 g/mol
Exact Mass371.15
IUPAC Name[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-2-yl]methyl 2-acetyloxy-2-methylpropanoate
SMILESCC(=O)OC(C)(C)C(=O)OC[C@]1(C)CC[C@H](n2cc(F)c(N)nc2=O)O1
InChIInChI=1S/C16H22FN3O6/c1-9(21)25-15(2,3)13(22)24-8-16(4)6-5-11(26-16)20-7-10(17)12(18)19-14(20)23/h7,11H,5-6,8H2,1-4H3,(H2,18,19,23)/t11-,16+/m1/s1
InChIKeyVQCIFXSIXLJCHE-BZNIZROVSA-N
XLogP0.92
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-amino-5-fluoro-1-[(5S)-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one;cyclopropane
CID 169190517
4-amino-5-fluoro-1-[(2R,5S)-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one
CID 169190403
[(2R,5S)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-methyl-2H-furan-5-yl]methyl 2-acetyloxy-2-methylpropanoate
CID 170172269
4-amino-1-[(2R,5S)-5-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 70966115
4-amino-5-fluoro-1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidin-2-one
CID 25269718
[(2R,3R,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate
CID 178041307
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate;fluoromethane
CID 164882274
[(2R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate
CID 58434493
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 3-methylbutanoate
CID 178041271
4-amino-5-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;ethane
CID 160959975
[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
CID 176809478
4-amino-1-cyclopentyl-5-fluoropyrimidin-2-one;ethane
CID 143702965

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-2-yl]methyl 2-acetyloxy-2-methylpropanoate?
The IUPAC name of [(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-2-yl]methyl 2-acetyloxy-2-methylpropanoate (CID 170172271) is [(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-2-yl]methyl 2-acetyloxy-2-methylpropanoate.
What is the SMILES notation for [(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-2-yl]methyl 2-acetyloxy-2-methylpropanoate?
The canonical SMILES for [(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-2-yl]methyl 2-acetyloxy-2-methylpropanoate is CC(=O)OC(C)(C)C(=O)OC[C@]1(C)CC[C@H](n2cc(F)c(N)nc2=O)O1.
What is the InChIKey of [(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-2-yl]methyl 2-acetyloxy-2-methylpropanoate?
The InChIKey is VQCIFXSIXLJCHE-BZNIZROVSA-N. The full InChI is InChI=1S/C16H22FN3O6/c1-9(21)25-15(2,3)13(22)24-8-16(4)6-5-11(26-16)20-7-10(17)12(18)19-14(20)23/h7,11H,5-6,8H2,1-4H3,(H2,18,19,23)/t11-,16+/m1/s1.
What are the key properties of [(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-2-yl]methyl 2-acetyloxy-2-methylpropanoate?
[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-2-yl]methyl 2-acetyloxy-2-methylpropanoate has a molecular weight of 371.37 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-2-yl]methyl 2-acetyloxy-2-methylpropanoate is sourced from PubChem (CID 170172271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).