[(2R,5S)-5-[5-fluoro-4-(methoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl methyl carbonate

C12H14FN3O7S — CID 142441023

IUPAC[(2R,5S)-5-[5-fluoro-4-(methoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl methyl carbonate
SMILESCOC(=O)Nc1nc(=O)n([C@@H]2CS[C@H](COC(=O)OC)O2)cc1F
InChIInChI=1S/C12H14FN3O7S/c1-20-11(18)15-9-6(13)3-16(10(17)14-9)7-5-24-8(23-7)4-22-12(19)21-2/h3,7-8H,4-5H2,1-2H3,(H,14,15,17,18)/t7-,8+/m0/s1
InChIKeyRNJVMMCBVORHPZ-JGVFFNPUSA-N
MW363.32 g/mol
LogP0.93
Rot. Bonds4

About [(2R,5S)-5-[5-fluoro-4-(methoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl methyl carbonate

[(2R,5S)-5-[5-fluoro-4-(methoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl methyl carbonate (PubChem CID 142441023) has the molecular formula C12H14FN3O7S and a molecular weight of 363.32 g/mol. Its IUPAC name is [(2R,5S)-5-[5-fluoro-4-(methoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl methyl carbonate.

Molecular Properties

Compound Name[(2R,5S)-5-[5-fluoro-4-(methoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl methyl carbonate
PubChem CID142441023
Molecular FormulaC12H14FN3O7S
Molecular Weight363.32 g/mol
Exact Mass363.05
IUPAC Name[(2R,5S)-5-[5-fluoro-4-(methoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl methyl carbonate
SMILESCOC(=O)Nc1nc(=O)n([C@@H]2CS[C@H](COC(=O)OC)O2)cc1F
InChIInChI=1S/C12H14FN3O7S/c1-20-11(18)15-9-6(13)3-16(10(17)14-9)7-5-24-8(23-7)4-22-12(19)21-2/h3,7-8H,4-5H2,1-2H3,(H,14,15,17,18)/t7-,8+/m0/s1
InChIKeyRNJVMMCBVORHPZ-JGVFFNPUSA-N
XLogP0.93
TPSA117.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-[5-fluoro-4-(methoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl methyl carbonate?
The IUPAC name of [(2R,5S)-5-[5-fluoro-4-(methoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl methyl carbonate (CID 142441023) is [(2R,5S)-5-[5-fluoro-4-(methoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl methyl carbonate.
What is the SMILES notation for [(2R,5S)-5-[5-fluoro-4-(methoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl methyl carbonate?
The canonical SMILES for [(2R,5S)-5-[5-fluoro-4-(methoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl methyl carbonate is COC(=O)Nc1nc(=O)n([C@@H]2CS[C@H](COC(=O)OC)O2)cc1F.
What is the InChIKey of [(2R,5S)-5-[5-fluoro-4-(methoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl methyl carbonate?
The InChIKey is RNJVMMCBVORHPZ-JGVFFNPUSA-N. The full InChI is InChI=1S/C12H14FN3O7S/c1-20-11(18)15-9-6(13)3-16(10(17)14-9)7-5-24-8(23-7)4-22-12(19)21-2/h3,7-8H,4-5H2,1-2H3,(H,14,15,17,18)/t7-,8+/m0/s1.
What are the key properties of [(2R,5S)-5-[5-fluoro-4-(methoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl methyl carbonate?
[(2R,5S)-5-[5-fluoro-4-(methoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl methyl carbonate has a molecular weight of 363.32 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-[5-fluoro-4-(methoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl methyl carbonate is sourced from PubChem (CID 142441023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).