1-[(1R,5R,8R,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,3-dioxo-2,9-dioxa-3λ6-thia-6-azatricyclo[6.3.0.01,5]undecan-10-yl]-5-methylpyrimidine-2,4-dione

C18H29N3O7SSi — CID 71592646

IUPAC1-[(1R,5R,8R,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,3-dioxo-2,9-dioxa-3λ6-thia-6-azatricyclo[6.3.0.01,5]undecan-10-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@@H]3CN[C@H]4CS(=O)(=O)O[C@]43[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C18H29N3O7SSi/c1-10-8-21(16(23)20-14(10)22)15-13(27-30(5,6)17(2,3)4)18-11(9-29(24,25)28-18)19-7-12(18)26-15/h8,11-13,15,19H,7,9H2,1-6H3,(H,20,22,23)/t11-,12+,13-,15+,18+/m0/s1
InChIKeyNYLMETNEYDWYGJ-RDHLJXKDSA-N
MW459.60 g/mol
LogP0.20
Rot. Bonds3

About 1-[(1R,5R,8R,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,3-dioxo-2,9-dioxa-3λ6-thia-6-azatricyclo[6.3.0.01,5]undecan-10-yl]-5-methylpyrimidine-2,4-dione

1-[(1R,5R,8R,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,3-dioxo-2,9-dioxa-3λ6-thia-6-azatricyclo[6.3.0.01,5]undecan-10-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 71592646) has the molecular formula C18H29N3O7SSi and a molecular weight of 459.60 g/mol. Its IUPAC name is 1-[(1R,5R,8R,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,3-dioxo-2,9-dioxa-3λ6-thia-6-azatricyclo[6.3.0.01,5]undecan-10-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1R,5R,8R,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,3-dioxo-2,9-dioxa-3λ6-thia-6-azatricyclo[6.3.0.01,5]undecan-10-yl]-5-methylpyrimidine-2,4-dione
PubChem CID71592646
Molecular FormulaC18H29N3O7SSi
Molecular Weight459.60 g/mol
Exact Mass459.15
IUPAC Name1-[(1R,5R,8R,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,3-dioxo-2,9-dioxa-3λ6-thia-6-azatricyclo[6.3.0.01,5]undecan-10-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@@H]3CN[C@H]4CS(=O)(=O)O[C@]43[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C18H29N3O7SSi/c1-10-8-21(16(23)20-14(10)22)15-13(27-30(5,6)17(2,3)4)18-11(9-29(24,25)28-18)19-7-12(18)26-15/h8,11-13,15,19H,7,9H2,1-6H3,(H,20,22,23)/t11-,12+,13-,15+,18+/m0/s1
InChIKeyNYLMETNEYDWYGJ-RDHLJXKDSA-N
XLogP0.20
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(1R,5R,8R,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,3-dioxo-2,9-dioxa-3λ6-thia-6-azatricyclo[6.3.0.01,5]undecan-10-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

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-[(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
[(2R,3R,3aR,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-methylimino-3,5,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-3a-yl] methanesulfonate
CID 136806162
[(2R,3R,3aR,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxo-5-propan-2-yl-2,3,6,6a-tetrahydrofuro[2,3-c]pyrrol-3a-yl] methanesulfonate
CID 44557512
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
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
ethyl (E)-[(2R,3R,3aR,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,5,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-4-ylidene]methanesulfonate
CID 11432087
1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 159995307
1-[(2R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 140704946
1-[(1S,3R,7R)-1-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione;(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 167633669
1-[4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-5-isocyano-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 58013888
1-[(2R,3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22853714

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R,8R,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,3-dioxo-2,9-dioxa-3λ6-thia-6-azatricyclo[6.3.0.01,5]undecan-10-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(1R,5R,8R,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,3-dioxo-2,9-dioxa-3λ6-thia-6-azatricyclo[6.3.0.01,5]undecan-10-yl]-5-methylpyrimidine-2,4-dione (CID 71592646) is 1-[(1R,5R,8R,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,3-dioxo-2,9-dioxa-3λ6-thia-6-azatricyclo[6.3.0.01,5]undecan-10-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1R,5R,8R,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,3-dioxo-2,9-dioxa-3λ6-thia-6-azatricyclo[6.3.0.01,5]undecan-10-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(1R,5R,8R,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,3-dioxo-2,9-dioxa-3λ6-thia-6-azatricyclo[6.3.0.01,5]undecan-10-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2O[C@@H]3CN[C@H]4CS(=O)(=O)O[C@]43[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(1R,5R,8R,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,3-dioxo-2,9-dioxa-3λ6-thia-6-azatricyclo[6.3.0.01,5]undecan-10-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is NYLMETNEYDWYGJ-RDHLJXKDSA-N. The full InChI is InChI=1S/C18H29N3O7SSi/c1-10-8-21(16(23)20-14(10)22)15-13(27-30(5,6)17(2,3)4)18-11(9-29(24,25)28-18)19-7-12(18)26-15/h8,11-13,15,19H,7,9H2,1-6H3,(H,20,22,23)/t11-,12+,13-,15+,18+/m0/s1.
What are the key properties of 1-[(1R,5R,8R,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,3-dioxo-2,9-dioxa-3λ6-thia-6-azatricyclo[6.3.0.01,5]undecan-10-yl]-5-methylpyrimidine-2,4-dione?
1-[(1R,5R,8R,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,3-dioxo-2,9-dioxa-3λ6-thia-6-azatricyclo[6.3.0.01,5]undecan-10-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 459.60 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R,8R,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3,3-dioxo-2,9-dioxa-3λ6-thia-6-azatricyclo[6.3.0.01,5]undecan-10-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 71592646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).