[(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

C19H32N4O7SSi — CID 136806162

IUPAC[(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
SMILESC/N=C1\NC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@]12OS(C)(=O)=O
InChIInChI=1S/C19H32N4O7SSi/c1-11-10-23(17(25)22-14(11)24)15-13(29-32(7,8)18(2,3)4)19(30-31(6,26)27)12(28-15)9-21-16(19)20-5/h10,12-13,15H,9H2,1-8H3,(H,20,21)(H,22,24,25)/t12-,13+,15-,19-/m1/s1
InChIKeyHTXYXIPGVZQFDH-FCIKYMEBSA-N
MW488.64 g/mol
LogP0.48
Rot. Bonds5

About [(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

[(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 (PubChem CID 136806162) has the molecular formula C19H32N4O7SSi and a molecular weight of 488.64 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-methylimino-3,5,6,6a-tetrahydro-2H-furo[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-methylimino-3,5,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-3a-yl] methanesulfonate
PubChem CID136806162
Molecular FormulaC19H32N4O7SSi
Molecular Weight488.64 g/mol
Exact Mass488.18
IUPAC Name[(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
SMILESC/N=C1\NC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@]12OS(C)(=O)=O
InChIInChI=1S/C19H32N4O7SSi/c1-11-10-23(17(25)22-14(11)24)15-13(29-32(7,8)18(2,3)4)19(30-31(6,26)27)12(28-15)9-21-16(19)20-5/h10,12-13,15H,9H2,1-8H3,(H,20,21)(H,22,24,25)/t12-,13+,15-,19-/m1/s1
InChIKeyHTXYXIPGVZQFDH-FCIKYMEBSA-N
XLogP0.48
TPSA141.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-methylimino-3,5,6,6a-tetrahydro-2H-furo[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-oxo-5-propan-2-yl-2,3,6,6a-tetrahydrofuro[2,3-c]pyrrol-3a-yl] methanesulfonate
CID 44557512
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-[(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-[(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-[(2R,3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22853714
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,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylideneoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11313759
1-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxothian-2-yl]-5-methylpyrimidine-2,4-dione
CID 24823051
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

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-methylimino-3,5,6,6a-tetrahydro-2H-furo[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-methylimino-3,5,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-3a-yl] methanesulfonate (CID 136806162) is [(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.
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-methylimino-3,5,6,6a-tetrahydro-2H-furo[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-methylimino-3,5,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-3a-yl] methanesulfonate is C/N=C1\NC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@]12OS(C)(=O)=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-methylimino-3,5,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-3a-yl] methanesulfonate?
The InChIKey is HTXYXIPGVZQFDH-FCIKYMEBSA-N. The full InChI is InChI=1S/C19H32N4O7SSi/c1-11-10-23(17(25)22-14(11)24)15-13(29-32(7,8)18(2,3)4)19(30-31(6,26)27)12(28-15)9-21-16(19)20-5/h10,12-13,15H,9H2,1-8H3,(H,20,21)(H,22,24,25)/t12-,13+,15-,19-/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-methylimino-3,5,6,6a-tetrahydro-2H-furo[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-methylimino-3,5,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-3a-yl] methanesulfonate has a molecular weight of 488.64 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 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-methylimino-3,5,6,6a-tetrahydro-2H-furo[2,3-c]pyrrol-3a-yl] methanesulfonate is sourced from PubChem (CID 136806162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).