[(2R,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate

C21H24N2O10 — CID 23624765

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate
SMILESCOc1cc(C)c(C(=O)O[C@H]2[C@@H](OC(C)=O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)c(OC)c1
InChIInChI=1S/C21H24N2O10/c1-10-7-12(29-3)8-13(30-4)16(10)20(27)33-17-14(9-24)32-19(18(17)31-11(2)25)23-6-5-15(26)22-21(23)28/h5-8,14,17-19,24H,9H2,1-4H3,(H,22,26,28)/t14-,17-,18-,19-/m1/s1
InChIKeyMAWCJLLSYLMLHT-UTRMSSBJSA-N
MW464.43 g/mol
LogP-0.09
Rot. Bonds7

About [(2R,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate

[(2R,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate (PubChem CID 23624765) has the molecular formula C21H24N2O10 and a molecular weight of 464.43 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate
PubChem CID23624765
Molecular FormulaC21H24N2O10
Molecular Weight464.43 g/mol
Exact Mass464.14
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate
SMILESCOc1cc(C)c(C(=O)O[C@H]2[C@@H](OC(C)=O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)c(OC)c1
InChIInChI=1S/C21H24N2O10/c1-10-7-12(29-3)8-13(30-4)16(10)20(27)33-17-14(9-24)32-19(18(17)31-11(2)25)23-6-5-15(26)22-21(23)28/h5-8,14,17-19,24H,9H2,1-4H3,(H,22,26,28)/t14-,17-,18-,19-/m1/s1
InChIKeyMAWCJLLSYLMLHT-UTRMSSBJSA-N
XLogP-0.09
TPSA155.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.43
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate (CID 23624765) is [(2R,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate is COc1cc(C)c(C(=O)O[C@H]2[C@@H](OC(C)=O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)c(OC)c1.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate?
The InChIKey is MAWCJLLSYLMLHT-UTRMSSBJSA-N. The full InChI is InChI=1S/C21H24N2O10/c1-10-7-12(29-3)8-13(30-4)16(10)20(27)33-17-14(9-24)32-19(18(17)31-11(2)25)23-6-5-15(26)22-21(23)28/h5-8,14,17-19,24H,9H2,1-4H3,(H,22,26,28)/t14-,17-,18-,19-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate?
[(2R,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate has a molecular weight of 464.43 g/mol, XLogP of -0.09, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate is sourced from PubChem (CID 23624765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).