[(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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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).