3-[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]-5-methyl-2,6-dioxopyrimidin-1-yl]propoxy-phenylmethoxycarbonylphosphinic acid

C35H56N3O13PSSi2 — CID 137326733

About 3-[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]-5-methyl-2,6-dioxopyrimidin-1-yl]propoxy-phenylmethoxycarbonylphosphinic acid

3-[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]-5-methyl-2,6-dioxopyrimidin-1-yl]propoxy-phenylmethoxycarbonylphosphinic acid (PubChem CID 137326733) has the molecular formula C35H56N3O13PSSi2 and a molecular weight of 846.05 g/mol. Its IUPAC name is 3-[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]-5-methyl-2,6-dioxopyrimidin-1-yl]propoxy-phenylmethoxycarbonylphosphinic acid.

Molecular Properties

• Compound Name: 3-[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]-5-methyl-2,6-dioxopyrimidin-1-yl]propoxy-phenylmethoxycarbonylphosphinic acid
• PubChem CID: 137326733
• Molecular Formula: C35H56N3O13PSSi2
• Molecular Weight: 846.05 g/mol
• Exact Mass: 845.28
• IUPAC Name: 3-[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]-5-methyl-2,6-dioxopyrimidin-1-yl]propoxy-phenylmethoxycarbonylphosphinic acid
• SMILES: Cc1cn([C@@H]2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCOP(=O)(O)C(=O)OCc2ccccc2)c1=O
• InChI: InChI=1S/C35H56N3O13PSSi2/c1-24-20-38(31(40)37(29(24)39)18-15-19-47-52(42,43)32(41)46-21-25-16-13-12-14-17-25)30-28(50-55(10,11)34(5,6)7)35(26(36)23-53(44,45)51-35)27(49-30)22-48-54(8,9)33(2,3)4/h12-14,16-17,20,23,27-28,30H,15,18-19,21-22,36H2,1-11H3,(H,42,43)/t27?,28-,30+,35?/m0/s1
• InChIKey: DDYSDFLNIDNUQI-DYGHCXCZSA-N
• XLogP: 5.46
• TPSA: 213.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.05
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[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]-5-methyl-2,6-dioxopyrimidin-1-yl]propoxy-phenylmethoxycarbonylphosphinic acid?

The IUPAC name of 3-[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]-5-methyl-2,6-dioxopyrimidin-1-yl]propoxy-phenylmethoxycarbonylphosphinic acid (CID 137326733) is 3-[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]-5-methyl-2,6-dioxopyrimidin-1-yl]propoxy-phenylmethoxycarbonylphosphinic acid.

What is the SMILES notation for 3-[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]-5-methyl-2,6-dioxopyrimidin-1-yl]propoxy-phenylmethoxycarbonylphosphinic acid?

The canonical SMILES for 3-[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]-5-methyl-2,6-dioxopyrimidin-1-yl]propoxy-phenylmethoxycarbonylphosphinic acid is Cc1cn([C@@H]2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCOP(=O)(O)C(=O)OCc2ccccc2)c1=O.

What is the InChIKey of 3-[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]-5-methyl-2,6-dioxopyrimidin-1-yl]propoxy-phenylmethoxycarbonylphosphinic acid?

The InChIKey is DDYSDFLNIDNUQI-DYGHCXCZSA-N. The full InChI is InChI=1S/C35H56N3O13PSSi2/c1-24-20-38(31(40)37(29(24)39)18-15-19-47-52(42,43)32(41)46-21-25-16-13-12-14-17-25)30-28(50-55(10,11)34(5,6)7)35(26(36)23-53(44,45)51-35)27(49-30)22-48-54(8,9)33(2,3)4/h12-14,16-17,20,23,27-28,30H,15,18-19,21-22,36H2,1-11H3,(H,42,43)/t27?,28-,30+,35?/m0/s1.

What are the key properties of 3-[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]-5-methyl-2,6-dioxopyrimidin-1-yl]propoxy-phenylmethoxycarbonylphosphinic acid?

3-[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]-5-methyl-2,6-dioxopyrimidin-1-yl]propoxy-phenylmethoxycarbonylphosphinic acid has a molecular weight of 846.05 g/mol, XLogP of 5.46, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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]-5-methyl-2,6-dioxopyrimidin-1-yl]propoxy-phenylmethoxycarbonylphosphinic acid is sourced from PubChem (CID 137326733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).