[(2R,3S,4S,5R)-4-acetyloxy-5-(4-benzamido-2-oxo-5-propylpyrimidin-1-yl)-3-bromooxolan-2-yl]methyl acetate

C23H26BrN3O7 — CID 67465679

IUPAC[(2R,3S,4S,5R)-4-acetyloxy-5-(4-benzamido-2-oxo-5-propylpyrimidin-1-yl)-3-bromooxolan-2-yl]methyl acetate
SMILESCCCc1cn([C@@H]2O[C@H](COC(C)=O)[C@H](Br)[C@H]2OC(C)=O)c(=O)nc1NC(=O)c1ccccc1
InChIInChI=1S/C23H26BrN3O7/c1-4-8-16-11-27(23(31)26-20(16)25-21(30)15-9-6-5-7-10-15)22-19(33-14(3)29)18(24)17(34-22)12-32-13(2)28/h5-7,9-11,17-19,22H,4,8,12H2,1-3H3,(H,25,26,30,31)/t17-,18+,19-,22-/m1/s1
InChIKeyPDQDSAKDBOUYNE-VQQMMKBISA-N
MW536.38 g/mol
LogP2.60
Rot. Bonds8

About [(2R,3S,4S,5R)-4-acetyloxy-5-(4-benzamido-2-oxo-5-propylpyrimidin-1-yl)-3-bromooxolan-2-yl]methyl acetate

[(2R,3S,4S,5R)-4-acetyloxy-5-(4-benzamido-2-oxo-5-propylpyrimidin-1-yl)-3-bromooxolan-2-yl]methyl acetate (PubChem CID 67465679) has the molecular formula C23H26BrN3O7 and a molecular weight of 536.38 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-4-acetyloxy-5-(4-benzamido-2-oxo-5-propylpyrimidin-1-yl)-3-bromooxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-4-acetyloxy-5-(4-benzamido-2-oxo-5-propylpyrimidin-1-yl)-3-bromooxolan-2-yl]methyl acetate
PubChem CID67465679
Molecular FormulaC23H26BrN3O7
Molecular Weight536.38 g/mol
Exact Mass535.10
IUPAC Name[(2R,3S,4S,5R)-4-acetyloxy-5-(4-benzamido-2-oxo-5-propylpyrimidin-1-yl)-3-bromooxolan-2-yl]methyl acetate
SMILESCCCc1cn([C@@H]2O[C@H](COC(C)=O)[C@H](Br)[C@H]2OC(C)=O)c(=O)nc1NC(=O)c1ccccc1
InChIInChI=1S/C23H26BrN3O7/c1-4-8-16-11-27(23(31)26-20(16)25-21(30)15-9-6-5-7-10-15)22-19(33-14(3)29)18(24)17(34-22)12-32-13(2)28/h5-7,9-11,17-19,22H,4,8,12H2,1-3H3,(H,25,26,30,31)/t17-,18+,19-,22-/m1/s1
InChIKeyPDQDSAKDBOUYNE-VQQMMKBISA-N
XLogP2.60
TPSA125.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(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-3-bromo-5-[5-(2-iodoethenyl)-4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 90964434
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-fluoro-2-oxo-4-(phenoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 101160203
[(2S,4R,5R)-4-acetyloxy-5-[5-ethyl-4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 67459763
[(2R,3R,4R)-5-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 170041815
[5-(4-acetamido-2-oxopyrimidin-1-yl)-3-acetyloxy-4-bromooxolan-2-yl]methyl acetate
CID 14750584
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 11785268
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(ethoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 101160199
[(2R,3S,4R,5R)-4-acetyloxy-5-(4-amino-2-oxo-5-propylpyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
CID 87408706
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-oxo-4-phenylpyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 162409698
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-ethyl-4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 14135541
N-[1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide
CID 122232762

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-4-acetyloxy-5-(4-benzamido-2-oxo-5-propylpyrimidin-1-yl)-3-bromooxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R)-4-acetyloxy-5-(4-benzamido-2-oxo-5-propylpyrimidin-1-yl)-3-bromooxolan-2-yl]methyl acetate (CID 67465679) is [(2R,3S,4S,5R)-4-acetyloxy-5-(4-benzamido-2-oxo-5-propylpyrimidin-1-yl)-3-bromooxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-4-acetyloxy-5-(4-benzamido-2-oxo-5-propylpyrimidin-1-yl)-3-bromooxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R)-4-acetyloxy-5-(4-benzamido-2-oxo-5-propylpyrimidin-1-yl)-3-bromooxolan-2-yl]methyl acetate is CCCc1cn([C@@H]2O[C@H](COC(C)=O)[C@H](Br)[C@H]2OC(C)=O)c(=O)nc1NC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R)-4-acetyloxy-5-(4-benzamido-2-oxo-5-propylpyrimidin-1-yl)-3-bromooxolan-2-yl]methyl acetate?
The InChIKey is PDQDSAKDBOUYNE-VQQMMKBISA-N. The full InChI is InChI=1S/C23H26BrN3O7/c1-4-8-16-11-27(23(31)26-20(16)25-21(30)15-9-6-5-7-10-15)22-19(33-14(3)29)18(24)17(34-22)12-32-13(2)28/h5-7,9-11,17-19,22H,4,8,12H2,1-3H3,(H,25,26,30,31)/t17-,18+,19-,22-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-4-acetyloxy-5-(4-benzamido-2-oxo-5-propylpyrimidin-1-yl)-3-bromooxolan-2-yl]methyl acetate?
[(2R,3S,4S,5R)-4-acetyloxy-5-(4-benzamido-2-oxo-5-propylpyrimidin-1-yl)-3-bromooxolan-2-yl]methyl acetate has a molecular weight of 536.38 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-4-acetyloxy-5-(4-benzamido-2-oxo-5-propylpyrimidin-1-yl)-3-bromooxolan-2-yl]methyl acetate is sourced from PubChem (CID 67465679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).