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

C44H51N3O8SSi2 — CID 137325784

IUPAC1-[(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
SMILESCc1cn([C@@H]2OC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C3(OS(=O)(=O)C=C3N)[C@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C44H51N3O8SSi2/c1-31-28-47(41(49)46-39(31)48)40-38(54-58(43(5,6)7,34-24-16-10-17-25-34)35-26-18-11-19-27-35)44(36(45)30-56(50,51)55-44)37(53-40)29-52-57(42(2,3)4,32-20-12-8-13-21-32)33-22-14-9-15-23-33/h8-28,30,37-38,40H,29,45H2,1-7H3,(H,46,48,49)/t37?,38-,40+,44?/m0/s1
InChIKeyLHFRNAUXRCIKRB-WVFQKTQASA-N
MW838.14 g/mol
LogP4.16
Rot. Bonds10

About 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

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 (PubChem CID 137325784) has the molecular formula C44H51N3O8SSi2 and a molecular weight of 838.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID137325784
Molecular FormulaC44H51N3O8SSi2
Molecular Weight838.14 g/mol
Exact Mass837.29
IUPAC Name1-[(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
SMILESCc1cn([C@@H]2OC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C3(OS(=O)(=O)C=C3N)[C@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C44H51N3O8SSi2/c1-31-28-47(41(49)46-39(31)48)40-38(54-58(43(5,6)7,34-24-16-10-17-25-34)35-26-18-11-19-27-35)44(36(45)30-56(50,51)55-44)37(53-40)29-52-57(42(2,3)4,32-20-12-8-13-21-32)33-22-14-9-15-23-33/h8-28,30,37-38,40H,29,45H2,1-7H3,(H,46,48,49)/t37?,38-,40+,44?/m0/s1
InChIKeyLHFRNAUXRCIKRB-WVFQKTQASA-N
XLogP4.16
TPSA151.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500838.14
LogP ≤ 54.16
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(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 with MolForge

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Related Compounds

[(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-[(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
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
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
1-[(8R,9R)-4-amino-9-hydroxy-6-(hydroxymethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione
CID 137325087
1-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodo-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 11114591
1-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 10695945
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
ethyl 2-[(2R,3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-hydroxyacetate
CID 71599981
1-[(2R,3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-[(E)-2-phenylethenyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10817125
1-[(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-5-methylpyrimidine-2,4-dione
CID 10368003
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cn([C@@H]2OC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C3(OS(=O)(=O)C=C3N)[C@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is LHFRNAUXRCIKRB-WVFQKTQASA-N. The full InChI is InChI=1S/C44H51N3O8SSi2/c1-31-28-47(41(49)46-39(31)48)40-38(54-58(43(5,6)7,34-24-16-10-17-25-34)35-26-18-11-19-27-35)44(36(45)30-56(50,51)55-44)37(53-40)29-52-57(42(2,3)4,32-20-12-8-13-21-32)33-22-14-9-15-23-33/h8-28,30,37-38,40H,29,45H2,1-7H3,(H,46,48,49)/t37?,38-,40+,44?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 838.14 g/mol, XLogP of 4.16, 10 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(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 is sourced from PubChem (CID 137325784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).