[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-cyanooxolan-3-yl] methanesulfonate

C25H44N4O8SSi2 — CID 14991788

IUPAC[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-cyanooxolan-3-yl] methanesulfonate
SMILESCC(=O)Nc1ccn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@](C#N)(OS(C)(=O)=O)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n1
InChIInChI=1S/C25H44N4O8SSi2/c1-17(30)27-19-13-14-29(22(31)28-19)21-20(36-40(11,12)24(5,6)7)25(16-26,37-38(8,32)33)18(35-21)15-34-39(9,10)23(2,3)4/h13-14,18,20-21H,15H2,1-12H3,(H,27,28,30,31)/t18-,20+,21-,25-/m1/s1
InChIKeyKALWKICVMVFXMV-AFPVUDKHSA-N
MW616.89 g/mol
LogP3.75
Rot. Bonds9

About [(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-cyanooxolan-3-yl] methanesulfonate

[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-cyanooxolan-3-yl] methanesulfonate (PubChem CID 14991788) has the molecular formula C25H44N4O8SSi2 and a molecular weight of 616.89 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-cyanooxolan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-cyanooxolan-3-yl] methanesulfonate
PubChem CID14991788
Molecular FormulaC25H44N4O8SSi2
Molecular Weight616.89 g/mol
Exact Mass616.24
IUPAC Name[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-cyanooxolan-3-yl] methanesulfonate
SMILESCC(=O)Nc1ccn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@](C#N)(OS(C)(=O)=O)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n1
InChIInChI=1S/C25H44N4O8SSi2/c1-17(30)27-19-13-14-29(22(31)28-19)21-20(36-40(11,12)24(5,6)7)25(16-26,37-38(8,32)33)18(35-21)15-34-39(9,10)23(2,3)4/h13-14,18,20-21H,15H2,1-12H3,(H,27,28,30,31)/t18-,20+,21-,25-/m1/s1
InChIKeyKALWKICVMVFXMV-AFPVUDKHSA-N
XLogP3.75
TPSA158.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.89
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-cyanooxolan-3-yl] methanesulfonate with MolForge

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Related Compounds

N-[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-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-2-oxopyrimidin-4-yl]acetamide
CID 14991794
2-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]acetamide
CID 11656789
2-[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-3-yl]-N-methylacetamide
CID 11649603
N-[1-[(2R,3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-(dimethylamino)acetamide
CID 24768017
1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 169066976
1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 169173352
N-[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(chloromethyl)benzamide
CID 140760184
tert-butyl 3-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propanoate
CID 140760176
N-[1-[(2R,3S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 130467437
N-[1-[(2R,3R,4R,5S)-5-[(S)-amino(dibutylphosphoryl)methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 11767570
[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 176874079
2-methoxyethyl N-[1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate;hydrofluoride
CID 159836944

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-cyanooxolan-3-yl] methanesulfonate?
The IUPAC name of [(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-cyanooxolan-3-yl] methanesulfonate (CID 14991788) is [(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-cyanooxolan-3-yl] methanesulfonate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-cyanooxolan-3-yl] methanesulfonate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-cyanooxolan-3-yl] methanesulfonate is CC(=O)Nc1ccn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@](C#N)(OS(C)(=O)=O)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n1.
What is the InChIKey of [(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-cyanooxolan-3-yl] methanesulfonate?
The InChIKey is KALWKICVMVFXMV-AFPVUDKHSA-N. The full InChI is InChI=1S/C25H44N4O8SSi2/c1-17(30)27-19-13-14-29(22(31)28-19)21-20(36-40(11,12)24(5,6)7)25(16-26,37-38(8,32)33)18(35-21)15-34-39(9,10)23(2,3)4/h13-14,18,20-21H,15H2,1-12H3,(H,27,28,30,31)/t18-,20+,21-,25-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-cyanooxolan-3-yl] methanesulfonate?
[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-cyanooxolan-3-yl] methanesulfonate has a molecular weight of 616.89 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-cyanooxolan-3-yl] methanesulfonate is sourced from PubChem (CID 14991788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).