[(2S,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate

C14H18N2O8 — CID 118465897

IUPAC[(2S,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@@H](OC(C)=O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C14H18N2O8/c1-7(18)22-6-9-10(5-17)24-13(12(9)23-8(2)19)16-4-3-11(20)15-14(16)21/h3-4,9-10,12-13,17H,5-6H2,1-2H3,(H,15,20,21)/t9-,10-,12-,13-/m1/s1
InChIKeyGMNJLHVPNVORQD-FPQZTECRSA-N
MW342.30 g/mol
LogP-1.46
Rot. Bonds5

About [(2S,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate

[(2S,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate (PubChem CID 118465897) has the molecular formula C14H18N2O8 and a molecular weight of 342.30 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
PubChem CID118465897
Molecular FormulaC14H18N2O8
Molecular Weight342.30 g/mol
Exact Mass342.11
IUPAC Name[(2S,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@@H](OC(C)=O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C14H18N2O8/c1-7(18)22-6-9-10(5-17)24-13(12(9)23-8(2)19)16-4-3-11(20)15-14(16)21/h3-4,9-10,12-13,17H,5-6H2,1-2H3,(H,15,20,21)/t9-,10-,12-,13-/m1/s1
InChIKeyGMNJLHVPNVORQD-FPQZTECRSA-N
XLogP-1.46
TPSA136.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 5-1.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2S,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 12896719
[(2R,4S,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-sulfanyloxolan-2-yl]methyl acetate
CID 58978842
[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 170319167
[(2S,5S)-4-bromooxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 57225900
bis[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] butanedioate
CID 169087902
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-deuterio-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 156565687
[5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 123607288
[(1R,2R,4R,5S)-4-(2,4-dioxopyrimidin-1-yl)-3-oxa-6-thiabicyclo[3.1.0]hexan-2-yl]methyl acetate
CID 71381342
[(2R,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate
CID 13323334
1-[(2R,3R,4R,5S)-4,5-bis(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 126578655
[(2R,3R,4R,5R)-4-acetyloxy-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10601260
1-[(2R,3R,4R,5S)-4-amino-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 168819412

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate?
The IUPAC name of [(2S,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate (CID 118465897) is [(2S,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate is CC(=O)OC[C@H]1[C@@H](OC(C)=O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO.
What is the InChIKey of [(2S,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate?
The InChIKey is GMNJLHVPNVORQD-FPQZTECRSA-N. The full InChI is InChI=1S/C14H18N2O8/c1-7(18)22-6-9-10(5-17)24-13(12(9)23-8(2)19)16-4-3-11(20)15-14(16)21/h3-4,9-10,12-13,17H,5-6H2,1-2H3,(H,15,20,21)/t9-,10-,12-,13-/m1/s1.
What are the key properties of [(2S,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate?
[(2S,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate has a molecular weight of 342.30 g/mol, XLogP of -1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate is sourced from PubChem (CID 118465897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).