[(8R,9R)-4-amino-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-9-yl] benzoate

C25H33N3O9SSi — CID 137325605

About [(8R,9R)-4-amino-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-9-yl] benzoate

[(8R,9R)-4-amino-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-9-yl] benzoate (PubChem CID 137325605) has the molecular formula C25H33N3O9SSi and a molecular weight of 579.70 g/mol. Its IUPAC name is [(8R,9R)-4-amino-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-9-yl] benzoate.

Molecular Properties

• Compound Name: [(8R,9R)-4-amino-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-9-yl] benzoate
• PubChem CID: 137325605
• Molecular Formula: C25H33N3O9SSi
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.17
• IUPAC Name: [(8R,9R)-4-amino-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-9-yl] benzoate
• SMILES: Cc1cn([C@@H]2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)[C@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C25H33N3O9SSi/c1-15-12-28(23(31)27-20(15)29)21-19(36-22(30)16-10-8-7-9-11-16)25(17(26)14-38(32,33)37-25)18(35-21)13-34-39(5,6)24(2,3)4/h7-12,14,18-19,21H,13,26H2,1-6H3,(H,27,29,31)/t18?,19-,21+,25?/m0/s1
• InChIKey: IKZDDIKIQLEAON-FDPQJJROSA-N
• XLogP: 1.89
• TPSA: 169.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8R,9R)-4-amino-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-9-yl] benzoate?

The IUPAC name of [(8R,9R)-4-amino-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-9-yl] benzoate (CID 137325605) is [(8R,9R)-4-amino-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-9-yl] benzoate.

What is the SMILES notation for [(8R,9R)-4-amino-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-9-yl] benzoate?

The canonical SMILES for [(8R,9R)-4-amino-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-9-yl] benzoate is Cc1cn([C@@H]2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)[C@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O.

What is the InChIKey of [(8R,9R)-4-amino-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-9-yl] benzoate?

The InChIKey is IKZDDIKIQLEAON-FDPQJJROSA-N. The full InChI is InChI=1S/C25H33N3O9SSi/c1-15-12-28(23(31)27-20(15)29)21-19(36-22(30)16-10-8-7-9-11-16)25(17(26)14-38(32,33)37-25)18(35-21)13-34-39(5,6)24(2,3)4/h7-12,14,18-19,21H,13,26H2,1-6H3,(H,27,29,31)/t18?,19-,21+,25?/m0/s1.

What are the key properties of [(8R,9R)-4-amino-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-9-yl] benzoate?

[(8R,9R)-4-amino-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-9-yl] benzoate has a molecular weight of 579.70 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9R)-4-amino-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-9-yl] benzoate is sourced from PubChem (CID 137325605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).