[(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

C21H35N3O8SSi — CID 44557512

IUPAC[(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
SMILESCc1cn([C@@H]2O[C@@H]3CN(C(C)C)C(=O)[C@]3(OS(C)(=O)=O)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H35N3O8SSi/c1-12(2)23-11-14-21(18(23)26,32-33(7,28)29)15(31-34(8,9)20(4,5)6)17(30-14)24-10-13(3)16(25)22-19(24)27/h10,12,14-15,17H,11H2,1-9H3,(H,22,25,27)/t14-,15+,17-,21-/m1/s1
InChIKeyOCJSIKMBHUUFBF-ICDONNSOSA-N
MW517.68 g/mol
LogP1.10
Rot. Bonds6

About [(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

[(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 (PubChem CID 44557512) has the molecular formula C21H35N3O8SSi and a molecular weight of 517.68 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID44557512
Molecular FormulaC21H35N3O8SSi
Molecular Weight517.68 g/mol
Exact Mass517.19
IUPAC Name[(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
SMILESCc1cn([C@@H]2O[C@@H]3CN(C(C)C)C(=O)[C@]3(OS(C)(=O)=O)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H35N3O8SSi/c1-12(2)23-11-14-21(18(23)26,32-33(7,28)29)15(31-34(8,9)20(4,5)6)17(30-14)24-10-13(3)16(25)22-19(24)27/h10,12,14-15,17H,11H2,1-9H3,(H,22,25,27)/t14-,15+,17-,21-/m1/s1
InChIKeyOCJSIKMBHUUFBF-ICDONNSOSA-N
XLogP1.10
TPSA137.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.68
LogP ≤ 51.10
H-Bond Donors ≤ 51
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 [(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 with MolForge

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Related Compounds

[(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
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
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
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,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 140704946
1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 159995307
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-[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
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
[(2R,4R,5R)-3-acetyl-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 11303462
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cn([C@@H]2O[C@@H]3CN(C(C)C)C(=O)[C@]3(OS(C)(=O)=O)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O.
What is the InChIKey of [(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?
The InChIKey is OCJSIKMBHUUFBF-ICDONNSOSA-N. The full InChI is InChI=1S/C21H35N3O8SSi/c1-12(2)23-11-14-21(18(23)26,32-33(7,28)29)15(31-34(8,9)20(4,5)6)17(30-14)24-10-13(3)16(25)22-19(24)27/h10,12,14-15,17H,11H2,1-9H3,(H,22,25,27)/t14-,15+,17-,21-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 517.68 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 44557512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).