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

C30H47N3O8SSi2 — CID 137324641

IUPAC1-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-3-phenyl-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C(c4ccccc4)=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C30H47N3O8SSi2/c1-19-17-33(27(35)32-25(19)34)26-24(40-44(10,11)29(5,6)7)30(21(39-26)18-38-43(8,9)28(2,3)4)23(31)22(42(36,37)41-30)20-15-13-12-14-16-20/h12-17,21,24,26H,18,31H2,1-11H3,(H,32,34,35)/t21?,24-,26+,30?/m0/s1
InChIKeyUDGSGDOQYSIASD-TYSPDTFKSA-N
MW665.96 g/mol
LogP4.58
Rot. Bonds7

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

1-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-3-phenyl-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 137324641) has the molecular formula C30H47N3O8SSi2 and a molecular weight of 665.96 g/mol. Its IUPAC name is 1-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-3-phenyl-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-3-phenyl-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione
PubChem CID137324641
Molecular FormulaC30H47N3O8SSi2
Molecular Weight665.96 g/mol
Exact Mass665.26
IUPAC Name1-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-3-phenyl-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C(c4ccccc4)=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C30H47N3O8SSi2/c1-19-17-33(27(35)32-25(19)34)26-24(40-44(10,11)29(5,6)7)30(21(39-26)18-38-43(8,9)28(2,3)4)23(31)22(42(36,37)41-30)20-15-13-12-14-16-20/h12-17,21,24,26H,18,31H2,1-11H3,(H,32,34,35)/t21?,24-,26+,30?/m0/s1
InChIKeyUDGSGDOQYSIASD-TYSPDTFKSA-N
XLogP4.58
TPSA151.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.96
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-3-phenyl-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-3-iodo-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione
CID 10941029
[(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
1-[(8R,9R)-4-amino-9-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione
CID 137325784
1-[(6R,8R)-4-amino-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione
CID 137326433
4-amino-1-[(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-methylpyrimidin-2-one
CID 137324614
methyl (E)-3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-3-yl]prop-2-enoate
CID 10897749
1-[(1R,8R,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,3-dioxo-2,9-dioxa-3lambda6-thia-6-azatricyclo[6.3.0.01,5]undec-4-en-10-yl]-5-methylpyrimidine-2,4-dione
CID 11213264
1-[(5R,6R,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]-3-[3-[1-[(2S,5R)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-5-methylpyrimidine-2,4-dione
CID 90663389
1-[(5R,6R,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]-3-(9-bromononyl)-5-methylpyrimidine-2,4-dione
CID 10033263
1-[(5R,6R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-(methylamino)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione
CID 11828335
1-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-1,7-dioxa-3-azaspiro[4.4]non-3-en-8-yl]-3,5-dimethylpyrimidine-2,4-dione
CID 137323213
N-[(5R,6R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-4-yl]benzamide
CID 11787382

Frequently Asked Questions

What is the IUPAC name of 1-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-3-phenyl-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-3-phenyl-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione (CID 137324641) is 1-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-3-phenyl-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-3-phenyl-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-3-phenyl-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C(c4ccccc4)=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-3-phenyl-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is UDGSGDOQYSIASD-TYSPDTFKSA-N. The full InChI is InChI=1S/C30H47N3O8SSi2/c1-19-17-33(27(35)32-25(19)34)26-24(40-44(10,11)29(5,6)7)30(21(39-26)18-38-43(8,9)28(2,3)4)23(31)22(42(36,37)41-30)20-15-13-12-14-16-20/h12-17,21,24,26H,18,31H2,1-11H3,(H,32,34,35)/t21?,24-,26+,30?/m0/s1.
What are the key properties of 1-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-3-phenyl-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione?
1-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-3-phenyl-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 665.96 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-3-phenyl-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 137324641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).