[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate

C22H24N2O9 — CID 11144980

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2ccc(=O)n(Cc3ccccc3)c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H24N2O9/c1-13(25)30-12-17-19(31-14(2)26)20(32-15(3)27)21(33-17)23-10-9-18(28)24(22(23)29)11-16-7-5-4-6-8-16/h4-10,17,19-21H,11-12H2,1-3H3/t17-,19-,20-,21-/m1/s1
InChIKeyZDFAJULOMOQIAS-CWJKEVGVSA-N
MW460.44 g/mol
LogP0.38
Rot. Bonds7

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 11144980) has the molecular formula C22H24N2O9 and a molecular weight of 460.44 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
PubChem CID11144980
Molecular FormulaC22H24N2O9
Molecular Weight460.44 g/mol
Exact Mass460.15
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2ccc(=O)n(Cc3ccccc3)c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H24N2O9/c1-13(25)30-12-17-19(31-14(2)26)20(32-15(3)27)21(33-17)23-10-9-18(28)24(22(23)29)11-16-7-5-4-6-8-16/h4-10,17,19-21H,11-12H2,1-3H3/t17-,19-,20-,21-/m1/s1
InChIKeyZDFAJULOMOQIAS-CWJKEVGVSA-N
XLogP0.38
TPSA132.13 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.44
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate (CID 11144980) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)n(Cc3ccccc3)c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The InChIKey is ZDFAJULOMOQIAS-CWJKEVGVSA-N. The full InChI is InChI=1S/C22H24N2O9/c1-13(25)30-12-17-19(31-14(2)26)20(32-15(3)27)21(33-17)23-10-9-18(28)24(22(23)29)11-16-7-5-4-6-8-16/h4-10,17,19-21H,11-12H2,1-3H3/t17-,19-,20-,21-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 460.44 g/mol, XLogP of 0.38, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 11144980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).