[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl propan-2-yl carbonate;2,2,2-trifluoroacetic acid

C14H18F3N3O8 — CID 157442032

IUPAC[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl propan-2-yl carbonate;2,2,2-trifluoroacetic acid
SMILESCC(C)OC(=O)OC[C@H]1OC[C@@H](n2ccc(N)nc2=O)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3O6.C2HF3O2/c1-7(2)20-12(17)19-6-10-18-5-9(21-10)15-4-3-8(13)14-11(15)16;3-2(4,5)1(6)7/h3-4,7,9-10H,5-6H2,1-2H3,(H2,13,14,16);(H,6,7)/t9-,10-;/m0./s1
InChIKeyLENWQPBNANGQAZ-IYPAPVHQSA-N
MW413.31 g/mol
LogP0.89
Rot. Bonds4

About [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl propan-2-yl carbonate;2,2,2-trifluoroacetic acid

[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl propan-2-yl carbonate;2,2,2-trifluoroacetic acid (PubChem CID 157442032) has the molecular formula C14H18F3N3O8 and a molecular weight of 413.31 g/mol. Its IUPAC name is [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl propan-2-yl carbonate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl propan-2-yl carbonate;2,2,2-trifluoroacetic acid
PubChem CID157442032
Molecular FormulaC14H18F3N3O8
Molecular Weight413.31 g/mol
Exact Mass413.10
IUPAC Name[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl propan-2-yl carbonate;2,2,2-trifluoroacetic acid
SMILESCC(C)OC(=O)OC[C@H]1OC[C@@H](n2ccc(N)nc2=O)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3O6.C2HF3O2/c1-7(2)20-12(17)19-6-10-18-5-9(21-10)15-4-3-8(13)14-11(15)16;3-2(4,5)1(6)7/h3-4,7,9-10H,5-6H2,1-2H3,(H2,13,14,16);(H,6,7)/t9-,10-;/m0./s1
InChIKeyLENWQPBNANGQAZ-IYPAPVHQSA-N
XLogP0.89
TPSA152.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 59035728
[(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 158417076
[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-methyl-3,3-diphenylpropanoate
CID 59035767
4-amino-1-[2-(oxan-2-yloxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one
CID 59035820
4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one;[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoate;methane;(2S)-3-methyl-2-(oxoboranylmethylideneamino)butanoic acid
CID 157153726
[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 503022
[(4S)-4-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 2,2-diphenylacetate
CID 163774824
N-[2-oxo-1-[(2S,4S)-2-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pyrimidin-4-yl]acetamide
CID 11002465
(4-methoxyphenyl) [(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl carbonate
CID 59035801
2-propylpentyl (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118910623
propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate
CID 144900507
[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl [4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] carbonate
CID 90819846

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl propan-2-yl carbonate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl propan-2-yl carbonate;2,2,2-trifluoroacetic acid (CID 157442032) is [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl propan-2-yl carbonate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl propan-2-yl carbonate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl propan-2-yl carbonate;2,2,2-trifluoroacetic acid is CC(C)OC(=O)OC[C@H]1OC[C@@H](n2ccc(N)nc2=O)O1.O=C(O)C(F)(F)F.
What is the InChIKey of [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl propan-2-yl carbonate;2,2,2-trifluoroacetic acid?
The InChIKey is LENWQPBNANGQAZ-IYPAPVHQSA-N. The full InChI is InChI=1S/C12H17N3O6.C2HF3O2/c1-7(2)20-12(17)19-6-10-18-5-9(21-10)15-4-3-8(13)14-11(15)16;3-2(4,5)1(6)7/h3-4,7,9-10H,5-6H2,1-2H3,(H2,13,14,16);(H,6,7)/t9-,10-;/m0./s1.
What are the key properties of [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl propan-2-yl carbonate;2,2,2-trifluoroacetic acid?
[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl propan-2-yl carbonate;2,2,2-trifluoroacetic acid has a molecular weight of 413.31 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl propan-2-yl carbonate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157442032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).