[(2R,3R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate

C33H57N5O6Si — CID 71535239

IUPAC[(2R,3R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1[C@@H](N=[N+]=[N-])[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C33H57N5O6Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(40)44-30-29(36-37-34)26(25-42-45(5,6)33(2,3)4)43-31(30)38-24-23-27(39)35-32(38)41/h14-15,23-24,26,29-31H,7-13,16-22,25H2,1-6H3,(H,35,39,41)/b15-14-/t26-,29+,30-,31-/m1/s1
InChIKeyZMNDBTXBMNQELZ-ZYOXICDZSA-N
MW647.93 g/mol
LogP8.08
Rot. Bonds21

About [(2R,3R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate

[(2R,3R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate (PubChem CID 71535239) has the molecular formula C33H57N5O6Si and a molecular weight of 647.93 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate
PubChem CID71535239
Molecular FormulaC33H57N5O6Si
Molecular Weight647.93 g/mol
Exact Mass647.41
IUPAC Name[(2R,3R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1[C@@H](N=[N+]=[N-])[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C33H57N5O6Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(40)44-30-29(36-37-34)26(25-42-45(5,6)33(2,3)4)43-31(30)38-24-23-27(39)35-32(38)41/h14-15,23-24,26,29-31H,7-13,16-22,25H2,1-6H3,(H,35,39,41)/b15-14-/t26-,29+,30-,31-/m1/s1
InChIKeyZMNDBTXBMNQELZ-ZYOXICDZSA-N
XLogP8.08
TPSA148.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.93
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate with MolForge

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Related Compounds

[(2R,3R,4S,5S)-4-amino-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate
CID 71535240
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hexanoyloxy-2-(hydroxymethyl)oxolan-3-yl] hexanoate
CID 101181118
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(hexanoyloxy)oxolan-2-yl]methyl hexanoate
CID 101181117
2-[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-2-yl]methoxy]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11535436
[(2S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 6429500
1-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 10785196
1-[(2R,3R,4R,5R)-4-azido-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 134507582
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
CID 25171496
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecanoate
CID 11179160
1-[(2R,3S,5R)-5-[[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 177280067
1-[(2S,3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chloro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 11783743
(2R,4S,5S)-2-(azidomethyl)-5-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hexadecanoyl-1,3-oxazolidine-4-carboxylic acid
CID 46221823

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate?
The IUPAC name of [(2R,3R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate (CID 71535239) is [(2R,3R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(2R,3R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate?
The canonical SMILES for [(2R,3R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1[C@@H](N=[N+]=[N-])[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of [(2R,3R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate?
The InChIKey is ZMNDBTXBMNQELZ-ZYOXICDZSA-N. The full InChI is InChI=1S/C33H57N5O6Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(40)44-30-29(36-37-34)26(25-42-45(5,6)33(2,3)4)43-31(30)38-24-23-27(39)35-32(38)41/h14-15,23-24,26,29-31H,7-13,16-22,25H2,1-6H3,(H,35,39,41)/b15-14-/t26-,29+,30-,31-/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate?
[(2R,3R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate has a molecular weight of 647.93 g/mol, XLogP of 8.08, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 71535239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).