1-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-(2-methylpropoxymethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione

C23H39N3O8SSi — CID 137322161

About 1-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-(2-methylpropoxymethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione

1-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-(2-methylpropoxymethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione (PubChem CID 137322161) has the molecular formula C23H39N3O8SSi and a molecular weight of 545.73 g/mol. Its IUPAC name is 1-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-(2-methylpropoxymethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-(2-methylpropoxymethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione
• PubChem CID: 137322161
• Molecular Formula: C23H39N3O8SSi
• Molecular Weight: 545.73 g/mol
• Exact Mass: 545.22
• IUPAC Name: 1-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-(2-methylpropoxymethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione
• SMILES: Cc1cn([C@@H]2OC(COCC(C)C)C3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O
• InChI: InChI=1S/C23H39N3O8SSi/c1-14(2)11-31-12-17-23(16(24)13-35(29,30)34-23)18(33-36(8,9)22(4,5)6)20(32-17)26-10-15(3)19(27)25(7)21(26)28/h10,13-14,17-18,20H,11-12,24H2,1-9H3/t17?,18-,20+,23?/m0/s1
• InChIKey: BYTNJWGXWGHQOU-MCGOBGFWSA-N
• XLogP: 1.71
• TPSA: 141.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.73
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	1
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 1-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-(2-methylpropoxymethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione?

The IUPAC name of 1-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-(2-methylpropoxymethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione (CID 137322161) is 1-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-(2-methylpropoxymethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-(2-methylpropoxymethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione is Cc1cn([C@@H]2OC(COCC(C)C)C3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O.

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

The InChIKey is BYTNJWGXWGHQOU-MCGOBGFWSA-N. The full InChI is InChI=1S/C23H39N3O8SSi/c1-14(2)11-31-12-17-23(16(24)13-35(29,30)34-23)18(33-36(8,9)22(4,5)6)20(32-17)26-10-15(3)19(27)25(7)21(26)28/h10,13-14,17-18,20H,11-12,24H2,1-9H3/t17?,18-,20+,23?/m0/s1.

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

1-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-(2-methylpropoxymethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione has a molecular weight of 545.73 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-(2-methylpropoxymethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 137322161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).