1-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-benzoyl-5-methylpyrimidine-2,4-dione

C23H31N5O5Si — CID 50942260

IUPAC1-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-benzoyl-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C23H31N5O5Si/c1-15-13-27(22(31)28(20(15)29)21(30)16-10-8-7-9-11-16)19-12-17(25-26-24)18(33-19)14-32-34(5,6)23(2,3)4/h7-11,13,17-19H,12,14H2,1-6H3/t17-,18+,19+/m0/s1
InChIKeyWZUFMQBFHKJYMK-IPMKNSEASA-N
MW485.62 g/mol
LogP4.00
Rot. Bonds6

About 1-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-benzoyl-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-benzoyl-5-methylpyrimidine-2,4-dione (PubChem CID 50942260) has the molecular formula C23H31N5O5Si and a molecular weight of 485.62 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-benzoyl-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-benzoyl-5-methylpyrimidine-2,4-dione
PubChem CID50942260
Molecular FormulaC23H31N5O5Si
Molecular Weight485.62 g/mol
Exact Mass485.21
IUPAC Name1-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-benzoyl-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C23H31N5O5Si/c1-15-13-27(22(31)28(20(15)29)21(30)16-10-8-7-9-11-16)19-12-17(25-26-24)18(33-19)14-32-34(5,6)23(2,3)4/h7-11,13,17-19H,12,14H2,1-6H3/t17-,18+,19+/m0/s1
InChIKeyWZUFMQBFHKJYMK-IPMKNSEASA-N
XLogP4.00
TPSA128.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

methyl 2-[3-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]acetate
CID 15958332
N-[9-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide
CID 136810715
3-benzoyl-1-[4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-benzoyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 159861003
1-[(2R,4S,5S)-4-azido-5-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione
CID 10251724
[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 10961359
1-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 10785196
[(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11474199
[(2S,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(bromomethyl)oxolan-3-yl] benzoate
CID 11260800
[(2R,3R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 11432871
dimethyl 2-[3-benzoyl-1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxypropanedioate
CID 101151602
3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139611776
1-[4-azido-5-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14311018

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-benzoyl-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-benzoyl-5-methylpyrimidine-2,4-dione (CID 50942260) is 1-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-benzoyl-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-benzoyl-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-benzoyl-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)n(C(=O)c2ccccc2)c1=O.
What is the InChIKey of 1-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-benzoyl-5-methylpyrimidine-2,4-dione?
The InChIKey is WZUFMQBFHKJYMK-IPMKNSEASA-N. The full InChI is InChI=1S/C23H31N5O5Si/c1-15-13-27(22(31)28(20(15)29)21(30)16-10-8-7-9-11-16)19-12-17(25-26-24)18(33-19)14-32-34(5,6)23(2,3)4/h7-11,13,17-19H,12,14H2,1-6H3/t17-,18+,19+/m0/s1.
What are the key properties of 1-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-benzoyl-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-benzoyl-5-methylpyrimidine-2,4-dione has a molecular weight of 485.62 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-benzoyl-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 50942260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).