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

C25H44N4O9SSi2 — CID 137324479

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

methyl 3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-2,6-dioxopyrimidine-4-carboximidate (PubChem CID 137324479) has the molecular formula C25H44N4O9SSi2 and a molecular weight of 632.89 g/mol. Its IUPAC name is methyl 3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-2,6-dioxopyrimidine-4-carboximidate.

Molecular Properties

• Compound Name: methyl 3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-2,6-dioxopyrimidine-4-carboximidate
• PubChem CID: 137324479
• Molecular Formula: C25H44N4O9SSi2
• Molecular Weight: 632.89 g/mol
• Exact Mass: 632.24
• IUPAC Name: methyl 3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-2,6-dioxopyrimidine-4-carboximidate
• SMILES: [H]/N=C(\OC)c1cc(=O)[nH]c(=O)n1[C@@H]1OC(CO[Si](C)(C)C(C)(C)C)C2(OS(=O)(=O)C=C2N)[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H44N4O9SSi2/c1-23(2,3)40(8,9)35-13-17-25(16(26)14-39(32,33)38-25)19(37-41(10,11)24(4,5)6)21(36-17)29-15(20(27)34-7)12-18(30)28-22(29)31/h12,14,17,19,21,27H,13,26H2,1-11H3,(H,28,30,31)/b27-20-/t17?,19-,21+,25?/m0/s1
• InChIKey: YUARYVQBRQGRBI-NDHWSOMISA-N
• XLogP: 2.72
• TPSA: 185.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.89
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-2,6-dioxopyrimidine-4-carboximidate (CID 137324479) is methyl 3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-2,6-dioxopyrimidine-4-carboximidate.

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

The canonical SMILES for methyl 3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-2,6-dioxopyrimidine-4-carboximidate is [H]/N=C(\OC)c1cc(=O)[nH]c(=O)n1[C@@H]1OC(CO[Si](C)(C)C(C)(C)C)C2(OS(=O)(=O)C=C2N)[C@H]1O[Si](C)(C)C(C)(C)C.

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

The InChIKey is YUARYVQBRQGRBI-NDHWSOMISA-N. The full InChI is InChI=1S/C25H44N4O9SSi2/c1-23(2,3)40(8,9)35-13-17-25(16(26)14-39(32,33)38-25)19(37-41(10,11)24(4,5)6)21(36-17)29-15(20(27)34-7)12-18(30)28-22(29)31/h12,14,17,19,21,27H,13,26H2,1-11H3,(H,28,30,31)/b27-20-/t17?,19-,21+,25?/m0/s1.

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

methyl 3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-2,6-dioxopyrimidine-4-carboximidate has a molecular weight of 632.89 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-2,6-dioxopyrimidine-4-carboximidate is sourced from PubChem (CID 137324479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).