[(2R,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methyl acetate

C14H18N2O8 — CID 87400907

IUPAC[(2R,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methyl acetate
SMILES[2H]C([2H])([2H])[C@]1(COC(C)=O)O[C@@H](n2cc[13c](=O)[nH]c2=O)[C@H](O)[C@H]1OC(C)=O
InChIInChI=1S/C14H18N2O8/c1-7(17)22-6-14(3)11(23-8(2)18)10(20)12(24-14)16-5-4-9(19)15-13(16)21/h4-5,10-12,20H,6H2,1-3H3,(H,15,19,21)/t10-,11-,12-,14-/m1/s1/i3D3,9+1
InChIKeySWCPUYQOVKVFAJ-MTKGDXMMSA-N
MW346.31 g/mol
LogP-1.32
Rot. Bonds5

About [(2R,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methyl acetate (PubChem CID 87400907) has the molecular formula C14H18N2O8 and a molecular weight of 346.31 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methyl acetate
PubChem CID87400907
Molecular FormulaC14H18N2O8
Molecular Weight346.31 g/mol
Exact Mass346.13
IUPAC Name[(2R,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methyl acetate
SMILES[2H]C([2H])([2H])[C@]1(COC(C)=O)O[C@@H](n2cc[13c](=O)[nH]c2=O)[C@H](O)[C@H]1OC(C)=O
InChIInChI=1S/C14H18N2O8/c1-7(17)22-6-14(3)11(23-8(2)18)10(20)12(24-14)16-5-4-9(19)15-13(16)21/h4-5,10-12,20H,6H2,1-3H3,(H,15,19,21)/t10-,11-,12-,14-/m1/s1/i3D3,9+1
InChIKeySWCPUYQOVKVFAJ-MTKGDXMMSA-N
XLogP-1.32
TPSA136.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 5-1.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R,3S,4S)-3,4-diacetyloxy-2-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 71101441
[(2R,4S,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-sulfanyloxolan-2-yl]methyl acetate
CID 58978842
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 12896719
[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 170319167
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 510970
[(1R,2R,4R)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3,3-difluorocyclopentyl]methyl acetate
CID 91168214
[(2R,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate
CID 13323334
[(2S,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 118465897
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-deuterio-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 156565687
bis[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] butanedioate
CID 169087902
[(2S,5S)-2-cyano-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67875666
1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 25050618

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methyl acetate (CID 87400907) is [(2R,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methyl acetate is [2H]C([2H])([2H])[C@]1(COC(C)=O)O[C@@H](n2cc[13c](=O)[nH]c2=O)[C@H](O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methyl acetate?
The InChIKey is SWCPUYQOVKVFAJ-MTKGDXMMSA-N. The full InChI is InChI=1S/C14H18N2O8/c1-7(17)22-6-14(3)11(23-8(2)18)10(20)12(24-14)16-5-4-9(19)15-13(16)21/h4-5,10-12,20H,6H2,1-3H3,(H,15,19,21)/t10-,11-,12-,14-/m1/s1/i3D3,9+1.
What are the key properties of [(2R,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methyl acetate has a molecular weight of 346.31 g/mol, XLogP of -1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 87400907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).