[(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

C23H23Br2N3O8 — CID 90702837

About [(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

[(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 (PubChem CID 90702837) has the molecular formula C23H23Br2N3O8 and a molecular weight of 629.26 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 90702837
• Molecular Formula: C23H23Br2N3O8
• Molecular Weight: 629.26 g/mol
• Exact Mass: 626.99
• IUPAC Name: [(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
• SMILES: COc1ccc(C(=O)Nc2nc(=O)n([C@@H]3O[C@H](COC(C)=O)[C@H](Br)[C@H]3OC(C)=O)cc2C=CBr)cc1
• InChI: InChI=1S/C23H23Br2N3O8/c1-12(29)34-11-17-18(25)19(35-13(2)30)22(36-17)28-10-15(8-9-24)20(27-23(28)32)26-21(31)14-4-6-16(33-3)7-5-14/h4-10,17-19,22H,11H2,1-3H3,(H,26,27,31,32)/t17-,18+,19-,22-/m1/s1
• InChIKey: DJSVRWLHKILBKZ-VQQMMKBISA-N
• XLogP: 3.03
• TPSA: 135.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.26
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is COc1ccc(C(=O)Nc2nc(=O)n([C@@H]3O[C@H](COC(C)=O)[C@H](Br)[C@H]3OC(C)=O)cc2C=CBr)cc1.

What is the InChIKey of [(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?

The InChIKey is DJSVRWLHKILBKZ-VQQMMKBISA-N. The full InChI is InChI=1S/C23H23Br2N3O8/c1-12(29)34-11-17-18(25)19(35-13(2)30)22(36-17)28-10-15(8-9-24)20(27-23(28)32)26-21(31)14-4-6-16(33-3)7-5-14/h4-10,17-19,22H,11H2,1-3H3,(H,26,27,31,32)/t17-,18+,19-,22-/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 629.26 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 90702837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).