[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl acetate

C21H22N2O9 — CID 67462746

IUPAC[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccccc3)c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H22N2O9/c1-11(24)29-10-16-17(30-12(2)25)18(31-13(3)26)20(32-16)23-9-15(19(27)22-21(23)28)14-7-5-4-6-8-14/h4-9,16-18,20H,10H2,1-3H3,(H,22,27,28)/t16-,17+,18-,20-/m1/s1
InChIKeyYJIBEZWSBKPCIK-AJYBTWMASA-N
MW446.41 g/mol
LogP0.53
Rot. Bonds6

About [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl acetate

[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 67462746) has the molecular formula C21H22N2O9 and a molecular weight of 446.41 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl acetate
PubChem CID67462746
Molecular FormulaC21H22N2O9
Molecular Weight446.41 g/mol
Exact Mass446.13
IUPAC Name[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccccc3)c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H22N2O9/c1-11(24)29-10-16-17(30-12(2)25)18(31-13(3)26)20(32-16)23-9-15(19(27)22-21(23)28)14-7-5-4-6-8-14/h4-9,16-18,20H,10H2,1-3H3,(H,22,27,28)/t16-,17+,18-,20-/m1/s1
InChIKeyYJIBEZWSBKPCIK-AJYBTWMASA-N
XLogP0.53
TPSA142.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70861016
[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 135391183
[(3S,5S,6R)-3,4,5-triacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 122597251
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methoxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 177270387
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate
CID 118205082
[(2R,3R,4R,5R)-3-acetyloxy-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl acetate
CID 10173616
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-ethenyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67460990
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 12896719
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-dimethoxyphosphoryl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 102441747
[(2R,3S,4R,5R)-4-acetyloxy-3-benzylsulfonyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 141235804
[(2R,3R,4R,5R)-4-acetyloxy-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10601260
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 124542873

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl acetate (CID 67462746) is [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccccc3)c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The InChIKey is YJIBEZWSBKPCIK-AJYBTWMASA-N. The full InChI is InChI=1S/C21H22N2O9/c1-11(24)29-10-16-17(30-12(2)25)18(31-13(3)26)20(32-16)23-9-15(19(27)22-21(23)28)14-7-5-4-6-8-14/h4-9,16-18,20H,10H2,1-3H3,(H,22,27,28)/t16-,17+,18-,20-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl acetate?
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 446.41 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 67462746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).