[1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl] 4-methylbenzenesulfonate

C25H36N2O8SSi — CID 101063801

IUPAC[1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccn([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]4OC(C)(C)O[C@H]43)c(=O)n2)cc1
InChIInChI=1S/C25H36N2O8SSi/c1-16-9-11-17(12-10-16)36(29,30)35-19-13-14-27(23(28)26-19)22-21-20(33-25(5,6)34-21)18(32-22)15-31-37(7,8)24(2,3)4/h9-14,18,20-22H,15H2,1-8H3/t18-,20-,21-,22-/m1/s1
InChIKeyYRVKDDZRSVKNFN-ZHHKINOHSA-N
MW552.72 g/mol
LogP3.76
Rot. Bonds7

About [1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl] 4-methylbenzenesulfonate

[1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl] 4-methylbenzenesulfonate (PubChem CID 101063801) has the molecular formula C25H36N2O8SSi and a molecular weight of 552.72 g/mol. Its IUPAC name is [1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl] 4-methylbenzenesulfonate
PubChem CID101063801
Molecular FormulaC25H36N2O8SSi
Molecular Weight552.72 g/mol
Exact Mass552.20
IUPAC Name[1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccn([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]4OC(C)(C)O[C@H]43)c(=O)n2)cc1
InChIInChI=1S/C25H36N2O8SSi/c1-16-9-11-17(12-10-16)36(29,30)35-19-13-14-27(23(28)26-19)22-21-20(33-25(5,6)34-21)18(32-22)15-31-37(7,8)24(2,3)4/h9-14,18,20-22H,15H2,1-8H3/t18-,20-,21-,22-/m1/s1
InChIKeyYRVKDDZRSVKNFN-ZHHKINOHSA-N
XLogP3.76
TPSA115.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.72
LogP ≤ 53.76
H-Bond Donors ≤ 50
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-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl] 4-methylbenzenesulfonate (CID 101063801) is [1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccn([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]4OC(C)(C)O[C@H]43)c(=O)n2)cc1.
What is the InChIKey of [1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl] 4-methylbenzenesulfonate?
The InChIKey is YRVKDDZRSVKNFN-ZHHKINOHSA-N. The full InChI is InChI=1S/C25H36N2O8SSi/c1-16-9-11-17(12-10-16)36(29,30)35-19-13-14-27(23(28)26-19)22-21-20(33-25(5,6)34-21)18(32-22)15-31-37(7,8)24(2,3)4/h9-14,18,20-22H,15H2,1-8H3/t18-,20-,21-,22-/m1/s1.
What are the key properties of [1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl] 4-methylbenzenesulfonate?
[1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl] 4-methylbenzenesulfonate has a molecular weight of 552.72 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 101063801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).