[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(2-chlorophenyl)acetate

C17H17ClN2O6 — CID 70535707

IUPAC[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(2-chlorophenyl)acetate
SMILESO=C(Cc1ccccc1Cl)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C17H17ClN2O6/c18-11-4-2-1-3-10(11)7-16(23)25-9-13-12(21)8-15(26-13)20-6-5-14(22)19-17(20)24/h1-6,12-13,15,21H,7-9H2,(H,19,22,24)/t12-,13+,15+/m0/s1
InChIKeyWODAFTLNNRRUPM-GZBFAFLISA-N
MW380.78 g/mol
LogP0.62
Rot. Bonds5

About [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(2-chlorophenyl)acetate

[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(2-chlorophenyl)acetate (PubChem CID 70535707) has the molecular formula C17H17ClN2O6 and a molecular weight of 380.78 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(2-chlorophenyl)acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(2-chlorophenyl)acetate
PubChem CID70535707
Molecular FormulaC17H17ClN2O6
Molecular Weight380.78 g/mol
Exact Mass380.08
IUPAC Name[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(2-chlorophenyl)acetate
SMILESO=C(Cc1ccccc1Cl)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C17H17ClN2O6/c18-11-4-2-1-3-10(11)7-16(23)25-9-13-12(21)8-15(26-13)20-6-5-14(22)19-17(20)24/h1-6,12-13,15,21H,7-9H2,(H,19,22,24)/t12-,13+,15+/m0/s1
InChIKeyWODAFTLNNRRUPM-GZBFAFLISA-N
XLogP0.62
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.78
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 14260321
[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 2-(2-chlorophenyl)acetate
CID 175677241
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(4,5-13C2)oxolan-2-yl]pyrimidine-2,4-dione
CID 11183813
1-[(2R,4S,5R)-5-(3-fluoroprop-1-ynoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 91228199
1-[(2R,4S,5R)-5-(3-aminopropoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 20700893
1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 14562102
9H-fluoren-9-ylmethyl N-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]carbamate
CID 18633287
1-[(2R,4S,5R)-4-hydroxy-5-(prop-1-ynylperoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 54262621
1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy(phosphanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 162301563
[(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 14412037
ethyl [[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]formate
CID 5272112
triazanium;[(2R,3S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 171382029

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(2-chlorophenyl)acetate?
The IUPAC name of [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(2-chlorophenyl)acetate (CID 70535707) is [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(2-chlorophenyl)acetate.
What is the SMILES notation for [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(2-chlorophenyl)acetate?
The canonical SMILES for [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(2-chlorophenyl)acetate is O=C(Cc1ccccc1Cl)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O.
What is the InChIKey of [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(2-chlorophenyl)acetate?
The InChIKey is WODAFTLNNRRUPM-GZBFAFLISA-N. The full InChI is InChI=1S/C17H17ClN2O6/c18-11-4-2-1-3-10(11)7-16(23)25-9-13-12(21)8-15(26-13)20-6-5-14(22)19-17(20)24/h1-6,12-13,15,21H,7-9H2,(H,19,22,24)/t12-,13+,15+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(2-chlorophenyl)acetate?
[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(2-chlorophenyl)acetate has a molecular weight of 380.78 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(2-chlorophenyl)acetate is sourced from PubChem (CID 70535707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).