1-[(3S,5S)-3-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]-5-methylpyrimidine-2,4-dione

C26H31N5O3SSi — CID 101196334

IUPAC1-[(3S,5S)-3-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C2S[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H]2N=[N+]=[N-])c(=O)[nH]c1=O
InChIInChI=1S/C26H31N5O3SSi/c1-18-16-31(25(33)28-23(18)32)24-22(29-30-27)15-19(35-24)17-34-36(26(2,3)4,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,16,19,22,24H,15,17H2,1-4H3,(H,28,32,33)/t19-,22-,24?/m0/s1
InChIKeyCQWLPUDTUBJVFH-XUPADYDASA-N
MW521.72 g/mol
LogP4.10
Rot. Bonds7

About 1-[(3S,5S)-3-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(3S,5S)-3-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 101196334) has the molecular formula C26H31N5O3SSi and a molecular weight of 521.72 g/mol. Its IUPAC name is 1-[(3S,5S)-3-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3S,5S)-3-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID101196334
Molecular FormulaC26H31N5O3SSi
Molecular Weight521.72 g/mol
Exact Mass521.19
IUPAC Name1-[(3S,5S)-3-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C2S[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H]2N=[N+]=[N-])c(=O)[nH]c1=O
InChIInChI=1S/C26H31N5O3SSi/c1-18-16-31(25(33)28-23(18)32)24-22(29-30-27)15-19(35-24)17-34-36(26(2,3)4,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,16,19,22,24H,15,17H2,1-4H3,(H,28,32,33)/t19-,22-,24?/m0/s1
InChIKeyCQWLPUDTUBJVFH-XUPADYDASA-N
XLogP4.10
TPSA112.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.72
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

1-[(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-5-methylpyrimidine-2,4-dione
CID 10368003
1-[(1S,3R,4R,7S)-7-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 154621004
1-[(1S,3S,4R)-3-azido-4-(trityloxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
CID 54221501
[(2R,3S,5S)-2-[(1R)-1-azido-2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 10745753
1-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodo-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 11114591
1-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 10695945
(3S,5R)-3-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-one
CID 11954841
1-[(2R,3R,4S,5R)-5-[(1R)-1-azido-2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10532186
1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-(2-methoxy-2-methylpropoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 70853203
1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15101776
ethyl 2-[(2R,3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-hydroxyacetate
CID 71599981
[(2R,3R,4S,5S)-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 101035848

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-3-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(3S,5S)-3-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 101196334) is 1-[(3S,5S)-3-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3S,5S)-3-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(3S,5S)-3-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn(C2S[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H]2N=[N+]=[N-])c(=O)[nH]c1=O.
What is the InChIKey of 1-[(3S,5S)-3-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is CQWLPUDTUBJVFH-XUPADYDASA-N. The full InChI is InChI=1S/C26H31N5O3SSi/c1-18-16-31(25(33)28-23(18)32)24-22(29-30-27)15-19(35-24)17-34-36(26(2,3)4,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,16,19,22,24H,15,17H2,1-4H3,(H,28,32,33)/t19-,22-,24?/m0/s1.
What are the key properties of 1-[(3S,5S)-3-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(3S,5S)-3-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 521.72 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-3-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 101196334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).