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

C19H31N5O6Si — CID 15958332

IUPACmethyl 2-[3-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1c(=O)c(C)cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c1=O
InChIInChI=1S/C19H31N5O6Si/c1-12-9-23(18(27)24(17(12)26)10-16(25)28-5)15-8-13(21-22-20)14(30-15)11-29-31(6,7)19(2,3)4/h9,13-15H,8,10-11H2,1-7H3/t13-,14+,15+/m0/s1
InChIKeyXDEKMAMXWXBGAO-RRFJBIMHSA-N
MW453.57 g/mol
LogP2.48
Rot. Bonds7

About 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

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 (PubChem CID 15958332) has the molecular formula C19H31N5O6Si and a molecular weight of 453.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 2-[3-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]acetate
PubChem CID15958332
Molecular FormulaC19H31N5O6Si
Molecular Weight453.57 g/mol
Exact Mass453.20
IUPAC Namemethyl 2-[3-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1c(=O)c(C)cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c1=O
InChIInChI=1S/C19H31N5O6Si/c1-12-9-23(18(27)24(17(12)26)10-16(25)28-5)15-8-13(21-22-20)14(30-15)11-29-31(6,7)19(2,3)4/h9,13-15H,8,10-11H2,1-7H3/t13-,14+,15+/m0/s1
InChIKeyXDEKMAMXWXBGAO-RRFJBIMHSA-N
XLogP2.48
TPSA137.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 52.48
H-Bond Donors ≤ 50
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'}

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Related Compounds

1-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-benzoyl-5-methylpyrimidine-2,4-dione
CID 50942260
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
1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-prop-2-enylpyrimidine-2,4-dione
CID 21145830
1-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 10785196
3-[5-[3-[(8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]pentyl]-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 137323642
1-[4-azido-5-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14311018
3-[[4-[[3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]phenyl]methyl]-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10772232
[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-3-nitro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] nitrate
CID 10647029
1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-nitropyrimidine-2,4-dione
CID 86573293
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
bis[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate
CID 175047875
methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]amino]propanoate
CID 11812375

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)Cn1c(=O)c(C)cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c1=O.
What is the InChIKey of 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?
The InChIKey is XDEKMAMXWXBGAO-RRFJBIMHSA-N. The full InChI is InChI=1S/C19H31N5O6Si/c1-12-9-23(18(27)24(17(12)26)10-16(25)28-5)15-8-13(21-22-20)14(30-15)11-29-31(6,7)19(2,3)4/h9,13-15H,8,10-11H2,1-7H3/t13-,14+,15+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 453.57 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 15958332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).