[(3S)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl 2-chloroacetate

C13H14Cl2N2O8 — CID 145071312

IUPAC[(3S)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl 2-chloroacetate
SMILESO=C(CCl)OCC1OC(n2ccc(=O)[nH]c2=O)C(O)[C@@H]1OC(=O)CCl
InChIInChI=1S/C13H14Cl2N2O8/c14-3-8(19)23-5-6-11(25-9(20)4-15)10(21)12(24-6)17-2-1-7(18)16-13(17)22/h1-2,6,10-12,21H,3-5H2,(H,16,18,22)/t6?,10?,11-,12?/m1/s1
InChIKeyGPHUMHIVYCUIHD-OPTQAULZSA-N
MW397.17 g/mol
LogP-1.27
Rot. Bonds6

About [(3S)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl 2-chloroacetate

[(3S)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl 2-chloroacetate (PubChem CID 145071312) has the molecular formula C13H14Cl2N2O8 and a molecular weight of 397.17 g/mol. Its IUPAC name is [(3S)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl 2-chloroacetate.

Molecular Properties

Compound Name[(3S)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl 2-chloroacetate
PubChem CID145071312
Molecular FormulaC13H14Cl2N2O8
Molecular Weight397.17 g/mol
Exact Mass396.01
IUPAC Name[(3S)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl 2-chloroacetate
SMILESO=C(CCl)OCC1OC(n2ccc(=O)[nH]c2=O)C(O)[C@@H]1OC(=O)CCl
InChIInChI=1S/C13H14Cl2N2O8/c14-3-8(19)23-5-6-11(25-9(20)4-15)10(21)12(24-6)17-2-1-7(18)16-13(17)22/h1-2,6,10-12,21H,3-5H2,(H,16,18,22)/t6?,10?,11-,12?/m1/s1
InChIKeyGPHUMHIVYCUIHD-OPTQAULZSA-N
XLogP-1.27
TPSA136.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.17
LogP ≤ 5-1.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-bromoacetate
CID 3082267
[(2S,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbamate
CID 124680568
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)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-3-propanoyloxyoxolan-2-yl]methyl propanoate
CID 13267972
[(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,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(hexanoyloxy)oxolan-2-yl]methyl hexanoate
CID 101181117
[(3R,4R)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl 2-chloroacetate
CID 145071286
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 677806
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 171042582
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 90839020
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylprop-2-enoate
CID 101006549

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl 2-chloroacetate?
The IUPAC name of [(3S)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl 2-chloroacetate (CID 145071312) is [(3S)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl 2-chloroacetate.
What is the SMILES notation for [(3S)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl 2-chloroacetate?
The canonical SMILES for [(3S)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl 2-chloroacetate is O=C(CCl)OCC1OC(n2ccc(=O)[nH]c2=O)C(O)[C@@H]1OC(=O)CCl.
What is the InChIKey of [(3S)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl 2-chloroacetate?
The InChIKey is GPHUMHIVYCUIHD-OPTQAULZSA-N. The full InChI is InChI=1S/C13H14Cl2N2O8/c14-3-8(19)23-5-6-11(25-9(20)4-15)10(21)12(24-6)17-2-1-7(18)16-13(17)22/h1-2,6,10-12,21H,3-5H2,(H,16,18,22)/t6?,10?,11-,12?/m1/s1.
What are the key properties of [(3S)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl 2-chloroacetate?
[(3S)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl 2-chloroacetate has a molecular weight of 397.17 g/mol, XLogP of -1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(2-chloroacetyl)oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl 2-chloroacetate is sourced from PubChem (CID 145071312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).