[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-acetyloxybenzoate

C18H18N2O9 — CID 170193353

IUPAC[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H18N2O9/c1-9(21)28-11-5-3-2-4-10(11)17(25)27-8-12-14(23)15(24)16(29-12)20-7-6-13(22)19-18(20)26/h2-7,12,14-16,23-24H,8H2,1H3,(H,19,22,26)/t12-,14-,15-,16-/m1/s1
InChIKeyGLVNODFHIZXYEY-DTZQCDIJSA-N
MW406.35 g/mol
LogP-1.06
Rot. Bonds5

About [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-acetyloxybenzoate

[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-acetyloxybenzoate (PubChem CID 170193353) has the molecular formula C18H18N2O9 and a molecular weight of 406.35 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-acetyloxybenzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-acetyloxybenzoate
PubChem CID170193353
Molecular FormulaC18H18N2O9
Molecular Weight406.35 g/mol
Exact Mass406.10
IUPAC Name[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H18N2O9/c1-9(21)28-11-5-3-2-4-10(11)17(25)27-8-12-14(23)15(24)16(29-12)20-7-6-13(22)19-18(20)26/h2-7,12,14-16,23-24H,8H2,1H3,(H,19,22,26)/t12-,14-,15-,16-/m1/s1
InChIKeyGLVNODFHIZXYEY-DTZQCDIJSA-N
XLogP-1.06
TPSA157.15 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbamate
CID 124680568
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylprop-2-enoate
CID 101006549
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-bromoacetate
CID 3082267
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-amino-2-hydroxybenzoate
CID 171358847
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 677806
[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methyl benzoate
CID 58817189
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 68666642
1-[(2S,5S)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57303965
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl benzoate
CID 67175751
[(2S,3S,4R,5S)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 98607207
[(2S,3R,4S,5S)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 99722138
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
CID 25171496

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-acetyloxybenzoate?
The IUPAC name of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-acetyloxybenzoate (CID 170193353) is [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-acetyloxybenzoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-acetyloxybenzoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-acetyloxybenzoate?
The InChIKey is GLVNODFHIZXYEY-DTZQCDIJSA-N. The full InChI is InChI=1S/C18H18N2O9/c1-9(21)28-11-5-3-2-4-10(11)17(25)27-8-12-14(23)15(24)16(29-12)20-7-6-13(22)19-18(20)26/h2-7,12,14-16,23-24H,8H2,1H3,(H,19,22,26)/t12-,14-,15-,16-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-acetyloxybenzoate?
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-acetyloxybenzoate has a molecular weight of 406.35 g/mol, XLogP of -1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-acetyloxybenzoate is sourced from PubChem (CID 170193353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).