[(2R,3S,5R)-3-acetyloxy-5-[5-[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate

C26H29N3O8 — CID 44591414

IUPAC[(2R,3S,5R)-3-acetyloxy-5-[5-[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(-c3cc(-c4ccc(C(C)(C)C)cc4)no3)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C26H29N3O8/c1-14(30)34-13-22-21(35-15(2)31)11-23(36-22)29-12-18(24(32)27-25(29)33)20-10-19(28-37-20)16-6-8-17(9-7-16)26(3,4)5/h6-10,12,21-23H,11,13H2,1-5H3,(H,27,32,33)/t21-,22+,23+/m0/s1
InChIKeyOMGUMHVXIMQZJT-YTFSRNRJSA-N
MW511.53 g/mol
LogP2.94
Rot. Bonds6

About [(2R,3S,5R)-3-acetyloxy-5-[5-[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate

[(2R,3S,5R)-3-acetyloxy-5-[5-[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate (PubChem CID 44591414) has the molecular formula C26H29N3O8 and a molecular weight of 511.53 g/mol. Its IUPAC name is [(2R,3S,5R)-3-acetyloxy-5-[5-[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-acetyloxy-5-[5-[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
PubChem CID44591414
Molecular FormulaC26H29N3O8
Molecular Weight511.53 g/mol
Exact Mass511.20
IUPAC Name[(2R,3S,5R)-3-acetyloxy-5-[5-[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(-c3cc(-c4ccc(C(C)(C)C)cc4)no3)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C26H29N3O8/c1-14(30)34-13-22-21(35-15(2)31)11-23(36-22)29-12-18(24(32)27-25(29)33)20-10-19(28-37-20)16-6-8-17(9-7-16)26(3,4)5/h6-10,12,21-23H,11,13H2,1-5H3,(H,27,32,33)/t21-,22+,23+/m0/s1
InChIKeyOMGUMHVXIMQZJT-YTFSRNRJSA-N
XLogP2.94
TPSA142.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(2R,3S,5R)-3-acetyloxy-5-[5-[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
[3-acetyloxy-5-(5-chloro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14680144
[(2R,3S,5R)-3-acetyloxy-5-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 68942558
[3-acetyloxy-5-[2,4-dioxo-5-(3-oxoprop-1-ynyl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 154722100
dimethyl 4-[1-[(2R,5R)-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pyridazine-3,6-dicarboxylate
CID 59207901
[(2R,3S,5R)-3-acetyloxy-5-[5-(2,2-dibromoethenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 72714244
[(2R,3S,5R)-5-(5-acetamido-2-oxo-1H-imidazol-3-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 100932102
[(2R,3S,5R)-3-acetyloxy-5-[5-(2-bromo-1-fluoroethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 6482247
[(2R,3S,5R)-3-acetyloxy-5-[2,4-dioxo-5-[3-(4-phenoxyphenyl)triazol-4-yl]pyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 51041267
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 139882678
[(2R,3S,5S)-3-acetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 22792084

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-[5-[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-[5-[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate (CID 44591414) is [(2R,3S,5R)-3-acetyloxy-5-[5-[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,5R)-3-acetyloxy-5-[5-[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,5R)-3-acetyloxy-5-[5-[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cc(-c3cc(-c4ccc(C(C)(C)C)cc4)no3)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,5R)-3-acetyloxy-5-[5-[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The InChIKey is OMGUMHVXIMQZJT-YTFSRNRJSA-N. The full InChI is InChI=1S/C26H29N3O8/c1-14(30)34-13-22-21(35-15(2)31)11-23(36-22)29-12-18(24(32)27-25(29)33)20-10-19(28-37-20)16-6-8-17(9-7-16)26(3,4)5/h6-10,12,21-23H,11,13H2,1-5H3,(H,27,32,33)/t21-,22+,23+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-acetyloxy-5-[5-[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
[(2R,3S,5R)-3-acetyloxy-5-[5-[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate has a molecular weight of 511.53 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-acetyloxy-5-[5-[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 44591414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).