[(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(azidomethyl)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate

C29H36N6O5Si — CID 11628430

IUPAC[(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(azidomethyl)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](CN=[N+]=[N-])O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C29H36N6O5Si/c1-20(36)39-26-23(24(19-32-34-31)40-27(26)35-17-15-25(30)33-28(35)37)16-18-38-41(29(2,3)4,21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-15,17,23-24,26-27H,16,18-19H2,1-4H3,(H2,30,33,37)/t23-,24-,26-,27-/m1/s1
InChIKeyWYMFZXWHJSIBIV-UDCKCYQBSA-N
MW576.73 g/mol
LogP3.55
Rot. Bonds10

About [(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(azidomethyl)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate

[(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(azidomethyl)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate (PubChem CID 11628430) has the molecular formula C29H36N6O5Si and a molecular weight of 576.73 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(azidomethyl)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(azidomethyl)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate
PubChem CID11628430
Molecular FormulaC29H36N6O5Si
Molecular Weight576.73 g/mol
Exact Mass576.25
IUPAC Name[(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(azidomethyl)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](CN=[N+]=[N-])O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C29H36N6O5Si/c1-20(36)39-26-23(24(19-32-34-31)40-27(26)35-17-15-25(30)33-28(35)37)16-18-38-41(29(2,3)4,21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-15,17,23-24,26-27H,16,18-19H2,1-4H3,(H2,30,33,37)/t23-,24-,26-,27-/m1/s1
InChIKeyWYMFZXWHJSIBIV-UDCKCYQBSA-N
XLogP3.55
TPSA154.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.73
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(azidomethyl)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(azidomethyl)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(azidomethyl)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate (CID 11628430) is [(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(azidomethyl)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(azidomethyl)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(azidomethyl)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](CN=[N+]=[N-])O[C@H]1n1ccc(N)nc1=O.
What is the InChIKey of [(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(azidomethyl)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate?
The InChIKey is WYMFZXWHJSIBIV-UDCKCYQBSA-N. The full InChI is InChI=1S/C29H36N6O5Si/c1-20(36)39-26-23(24(19-32-34-31)40-27(26)35-17-15-25(30)33-28(35)37)16-18-38-41(29(2,3)4,21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-15,17,23-24,26-27H,16,18-19H2,1-4H3,(H2,30,33,37)/t23-,24-,26-,27-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(azidomethyl)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate?
[(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(azidomethyl)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate has a molecular weight of 576.73 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-(azidomethyl)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate is sourced from PubChem (CID 11628430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).