[(2S,3R,4R,5R)-4-acetyloxy-3-(2-methoxy-2-oxoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate

C22H24N2O9 — CID 15476981

IUPAC[(2S,3R,4R,5R)-4-acetyloxy-3-(2-methoxy-2-oxoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
SMILESCOC(=O)C[C@H]1[C@@H](OC(C)=O)[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C22H24N2O9/c1-12-10-24(22(29)23-19(12)27)20-18(32-13(2)25)15(9-17(26)30-3)16(33-20)11-31-21(28)14-7-5-4-6-8-14/h4-8,10,15-16,18,20H,9,11H2,1-3H3,(H,23,27,29)/t15-,16-,18-,20-/m1/s1
InChIKeyUIWRIMLRHHZJRJ-QQTQMKHKSA-N
MW460.44 g/mol
LogP0.71
Rot. Bonds7

About [(2S,3R,4R,5R)-4-acetyloxy-3-(2-methoxy-2-oxoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate

[(2S,3R,4R,5R)-4-acetyloxy-3-(2-methoxy-2-oxoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 15476981) has the molecular formula C22H24N2O9 and a molecular weight of 460.44 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-4-acetyloxy-3-(2-methoxy-2-oxoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-4-acetyloxy-3-(2-methoxy-2-oxoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
PubChem CID15476981
Molecular FormulaC22H24N2O9
Molecular Weight460.44 g/mol
Exact Mass460.15
IUPAC Name[(2S,3R,4R,5R)-4-acetyloxy-3-(2-methoxy-2-oxoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
SMILESCOC(=O)C[C@H]1[C@@H](OC(C)=O)[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C22H24N2O9/c1-12-10-24(22(29)23-19(12)27)20-18(32-13(2)25)15(9-17(26)30-3)16(33-20)11-31-21(28)14-7-5-4-6-8-14/h4-8,10,15-16,18,20H,9,11H2,1-3H3,(H,23,27,29)/t15-,16-,18-,20-/m1/s1
InChIKeyUIWRIMLRHHZJRJ-QQTQMKHKSA-N
XLogP0.71
TPSA142.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R)-3-acetyloxy-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 54100196
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 124542873
[(2S,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 7566421
[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10882581
[(2R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70861016
[(3S,5S,6R)-3,4,5-triacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 122597251
[(2S,4R,5R)-4-acetyloxy-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 155054014
[(3R,4S,5R)-5-ethyl-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 118231585
[(2R,3R,4R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-(2-methoxy-2-oxoethyl)-5-(trityloxymethyl)oxolan-3-yl] benzoate
CID 23245628
[(3aR,4R,6R,6aR)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-phenylbenzoate
CID 144735082
[(2R,3R,4R,5R)-4-acetyloxy-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10601260
[(2R,3R,4S,5R)-4-acetyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 7565814

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-4-acetyloxy-3-(2-methoxy-2-oxoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3R,4R,5R)-4-acetyloxy-3-(2-methoxy-2-oxoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (CID 15476981) is [(2S,3R,4R,5R)-4-acetyloxy-3-(2-methoxy-2-oxoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3R,4R,5R)-4-acetyloxy-3-(2-methoxy-2-oxoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3R,4R,5R)-4-acetyloxy-3-(2-methoxy-2-oxoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is COC(=O)C[C@H]1[C@@H](OC(C)=O)[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(=O)c1ccccc1.
What is the InChIKey of [(2S,3R,4R,5R)-4-acetyloxy-3-(2-methoxy-2-oxoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is UIWRIMLRHHZJRJ-QQTQMKHKSA-N. The full InChI is InChI=1S/C22H24N2O9/c1-12-10-24(22(29)23-19(12)27)20-18(32-13(2)25)15(9-17(26)30-3)16(33-20)11-31-21(28)14-7-5-4-6-8-14/h4-8,10,15-16,18,20H,9,11H2,1-3H3,(H,23,27,29)/t15-,16-,18-,20-/m1/s1.
What are the key properties of [(2S,3R,4R,5R)-4-acetyloxy-3-(2-methoxy-2-oxoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
[(2S,3R,4R,5R)-4-acetyloxy-3-(2-methoxy-2-oxoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 460.44 g/mol, XLogP of 0.71, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-4-acetyloxy-3-(2-methoxy-2-oxoethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 15476981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).