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

C28H33N5O5Si — CID 154621004

IUPAC1-[(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
SMILESCc1cn([C@@H]2O[C@@]3(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C(C)O[C@@H]2[C@@H]3N=[N+]=[N-])c(=O)[nH]c1=O
InChIInChI=1S/C28H33N5O5Si/c1-18-16-33(26(35)30-24(18)34)25-22-23(31-32-29)28(38-25,19(2)37-22)17-36-39(27(3,4)5,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-16,19,22-23,25H,17H2,1-5H3,(H,30,34,35)/t19?,22-,23+,25-,28+/m1/s1
InChIKeyUBOOXZRIZQFNLG-IJEGJQQLSA-N
MW547.69 g/mol
LogP3.16
Rot. Bonds7

About 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

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 (PubChem CID 154621004) has the molecular formula C28H33N5O5Si and a molecular weight of 547.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID154621004
Molecular FormulaC28H33N5O5Si
Molecular Weight547.69 g/mol
Exact Mass547.23
IUPAC Name1-[(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
SMILESCc1cn([C@@H]2O[C@@]3(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C(C)O[C@@H]2[C@@H]3N=[N+]=[N-])c(=O)[nH]c1=O
InChIInChI=1S/C28H33N5O5Si/c1-18-16-33(26(35)30-24(18)34)25-22-23(31-32-29)28(38-25,19(2)37-22)17-36-39(27(3,4)5,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-16,19,22-23,25H,17H2,1-5H3,(H,30,34,35)/t19?,22-,23+,25-,28+/m1/s1
InChIKeyUBOOXZRIZQFNLG-IJEGJQQLSA-N
XLogP3.16
TPSA131.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.69
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[(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
dipotassium;(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde;1-[(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanol;1-[(3aR,5S,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl methanesulfonate;[(3aR,5R,6S,6aR)-6-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;[(3aR,6S,6aR)-6-azido-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;[(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1-methylsulfonyloxyethyl)oxolan-3-yl] acetate;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;[(2R,3R,4S,5S)-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-(1-methylsulfonyloxyethyl)oxolan-3-yl] acetate;hydride;oxido formate
CID 161330862
1-[(3S,5S)-3-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101196334
S-[(1R,3R,4R,6R,7R)-7-[tert-butyl(diphenyl)silyl]oxy-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-5-thiabicyclo[2.2.1]heptan-6-yl] benzenecarbothioate
CID 53496428
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-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6,7-dimethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 71261259
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
[(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
[(2R,3R,3aS,7aR)-7a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,3,3a,5-tetrahydrofuro[3,2-b]pyran-3-yl] acetate
CID 56934502
1-[(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-5-methylpyrimidine-2,4-dione
CID 10368003
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cn([C@@H]2O[C@@]3(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C(C)O[C@@H]2[C@@H]3N=[N+]=[N-])c(=O)[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is UBOOXZRIZQFNLG-IJEGJQQLSA-N. The full InChI is InChI=1S/C28H33N5O5Si/c1-18-16-33(26(35)30-24(18)34)25-22-23(31-32-29)28(38-25,19(2)37-22)17-36-39(27(3,4)5,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-16,19,22-23,25H,17H2,1-5H3,(H,30,34,35)/t19?,22-,23+,25-,28+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 547.69 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154621004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).