[(2S,4R,5R)-4-acetyloxy-5-[5-ethyl-4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate

C23H27N3O8 — CID 67459763

IUPAC[(2S,4R,5R)-4-acetyloxy-5-[5-ethyl-4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCCc1cn([C@@H]2O[C@H](COC(C)=O)C[C@H]2OC(C)=O)c(=O)nc1NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C23H27N3O8/c1-5-15-11-26(22-19(33-14(3)28)10-18(34-22)12-32-13(2)27)23(30)25-20(15)24-21(29)16-6-8-17(31-4)9-7-16/h6-9,11,18-19,22H,5,10,12H2,1-4H3,(H,24,25,29,30)/t18-,19+,22+/m0/s1
InChIKeyGRUCYQMYGUJFHN-NNMXDRDESA-N
MW473.48 g/mol
LogP1.85
Rot. Bonds8

About [(2S,4R,5R)-4-acetyloxy-5-[5-ethyl-4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate

[(2S,4R,5R)-4-acetyloxy-5-[5-ethyl-4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate (PubChem CID 67459763) has the molecular formula C23H27N3O8 and a molecular weight of 473.48 g/mol. Its IUPAC name is [(2S,4R,5R)-4-acetyloxy-5-[5-ethyl-4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,4R,5R)-4-acetyloxy-5-[5-ethyl-4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
PubChem CID67459763
Molecular FormulaC23H27N3O8
Molecular Weight473.48 g/mol
Exact Mass473.18
IUPAC Name[(2S,4R,5R)-4-acetyloxy-5-[5-ethyl-4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCCc1cn([C@@H]2O[C@H](COC(C)=O)C[C@H]2OC(C)=O)c(=O)nc1NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C23H27N3O8/c1-5-15-11-26(22-19(33-14(3)28)10-18(34-22)12-32-13(2)27)23(30)25-20(15)24-21(29)16-6-8-17(31-4)9-7-16/h6-9,11,18-19,22H,5,10,12H2,1-4H3,(H,24,25,29,30)/t18-,19+,22+/m0/s1
InChIKeyGRUCYQMYGUJFHN-NNMXDRDESA-N
XLogP1.85
TPSA135.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2S,4R,5R)-4-acetyloxy-5-[5-benzyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 87409419
[(2S,4R,5R)-4-acetyloxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67463807
[(2S,4R,5R)-4-acetyloxy-5-[5-ethenyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 87408818
[(2S,4R,5R)-4-acetyloxy-5-[4-(hydroxyamino)-5-[(E)-2-iodoethenyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 87409193
[(2S,4R,5R)-4-acetyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67461363
[(2R,3S,4S,5R)-4-acetyloxy-3-bromo-5-[5-(2-iodoethenyl)-4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 90964434
[(2R,3S,4S,5R)-4-acetyloxy-3-bromo-5-[5-(2-bromoethenyl)-4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 90702837
[(2R,3S,4S,5R)-4-acetyloxy-5-(4-benzamido-2-oxo-5-propylpyrimidin-1-yl)-3-bromooxolan-2-yl]methyl acetate
CID 67465679
[(2R,3R,5S)-2-(5-ethyl-2,4-dioxopyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate
CID 67459679
[(2R,3R,5S)-2-(4-amino-2-oxo-5-phenylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate
CID 67463390
[(2S,4R,5R)-4-acetyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67461244
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-4-ethoxybenzamide
CID 54533827

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-[5-ethyl-4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-[5-ethyl-4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate (CID 67459763) is [(2S,4R,5R)-4-acetyloxy-5-[5-ethyl-4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,4R,5R)-4-acetyloxy-5-[5-ethyl-4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,4R,5R)-4-acetyloxy-5-[5-ethyl-4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate is CCc1cn([C@@H]2O[C@H](COC(C)=O)C[C@H]2OC(C)=O)c(=O)nc1NC(=O)c1ccc(OC)cc1.
What is the InChIKey of [(2S,4R,5R)-4-acetyloxy-5-[5-ethyl-4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The InChIKey is GRUCYQMYGUJFHN-NNMXDRDESA-N. The full InChI is InChI=1S/C23H27N3O8/c1-5-15-11-26(22-19(33-14(3)28)10-18(34-22)12-32-13(2)27)23(30)25-20(15)24-21(29)16-6-8-17(31-4)9-7-16/h6-9,11,18-19,22H,5,10,12H2,1-4H3,(H,24,25,29,30)/t18-,19+,22+/m0/s1.
What are the key properties of [(2S,4R,5R)-4-acetyloxy-5-[5-ethyl-4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
[(2S,4R,5R)-4-acetyloxy-5-[5-ethyl-4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate has a molecular weight of 473.48 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-4-acetyloxy-5-[5-ethyl-4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 67459763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).