[(2S,3R,4R,5R,6S)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-6-methylsulfanyloxan-4-yl] benzoate

C37H42N6O7SSi — CID 136824742

IUPAC[(2S,3R,4R,5R,6S)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-6-methylsulfanyloxan-4-yl] benzoate
SMILESCS[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](N=[N+]=[N-])[C@H](OC(=O)c2ccccc2)[C@H]1/N=C/c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C37H42N6O7SSi/c1-37(2,3)52(25-18-12-8-13-19-25,26-20-14-9-15-21-26)48-23-28-29(40-41-38)31(50-34(46)24-16-10-7-11-17-24)30(35(49-28)51-6)39-22-27-32(44)42(4)36(47)43(5)33(27)45/h7-22,28-31,35,44H,23H2,1-6H3/b39-22+/t28-,29+,30-,31+,35+/m1/s1
InChIKeyOUAGOMIBHIJXNA-ORFWHKGJSA-N
MW742.93 g/mol
LogP4.15
Rot. Bonds11

About [(2S,3R,4R,5R,6S)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-6-methylsulfanyloxan-4-yl] benzoate

[(2S,3R,4R,5R,6S)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-6-methylsulfanyloxan-4-yl] benzoate (PubChem CID 136824742) has the molecular formula C37H42N6O7SSi and a molecular weight of 742.93 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-6-methylsulfanyloxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6S)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-6-methylsulfanyloxan-4-yl] benzoate
PubChem CID136824742
Molecular FormulaC37H42N6O7SSi
Molecular Weight742.93 g/mol
Exact Mass742.26
IUPAC Name[(2S,3R,4R,5R,6S)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-6-methylsulfanyloxan-4-yl] benzoate
SMILESCS[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](N=[N+]=[N-])[C@H](OC(=O)c2ccccc2)[C@H]1/N=C/c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C37H42N6O7SSi/c1-37(2,3)52(25-18-12-8-13-19-25,26-20-14-9-15-21-26)48-23-28-29(40-41-38)31(50-34(46)24-16-10-7-11-17-24)30(35(49-28)51-6)39-22-27-32(44)42(4)36(47)43(5)33(27)45/h7-22,28-31,35,44H,23H2,1-6H3/b39-22+/t28-,29+,30-,31+,35+/m1/s1
InChIKeyOUAGOMIBHIJXNA-ORFWHKGJSA-N
XLogP4.15
TPSA170.11 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.93
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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': 'imine_1', 'substructure': 'N/A'}

Analyze [(2S,3R,4R,5R,6S)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-6-methylsulfanyloxan-4-yl] benzoate with MolForge

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Related Compounds

[(3S,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate
CID 173486964
[(2S,3R,4S,5R,6S)-3,5-diazido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-4-yl] benzoate
CID 71763861
[(3S,4R,5R,6S)-5-azido-2-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate
CID 10437858
methyl (2S,3R,4S)-3-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]oxetane-2-carboxylate
CID 23255904
[(3S,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
CID 166444221
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-3-yl]oxy-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] benzoate
CID 11829250
[5-azido-3-benzoyloxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] benzoate
CID 4294802
[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] benzoate
CID 171122774
[(2R,3S,4R,5R,6R)-5-azido-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pent-4-enoxyoxan-3-yl] benzoate
CID 10698748
[(2S,3R,4S,5R,6S)-2-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-4-phenylmethoxyoxan-3-yl] benzoate
CID 101441862
(3R,4R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-6-methyloxan-4-ol
CID 58679019
[(2R,3S,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-(4-methylbenzoyl)oxyoxan-3-yl] 4-methylbenzoate
CID 10795564

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6S)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-6-methylsulfanyloxan-4-yl] benzoate?
The IUPAC name of [(2S,3R,4R,5R,6S)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-6-methylsulfanyloxan-4-yl] benzoate (CID 136824742) is [(2S,3R,4R,5R,6S)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-6-methylsulfanyloxan-4-yl] benzoate.
What is the SMILES notation for [(2S,3R,4R,5R,6S)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-6-methylsulfanyloxan-4-yl] benzoate?
The canonical SMILES for [(2S,3R,4R,5R,6S)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-6-methylsulfanyloxan-4-yl] benzoate is CS[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](N=[N+]=[N-])[C@H](OC(=O)c2ccccc2)[C@H]1/N=C/c1c(O)n(C)c(=O)n(C)c1=O.
What is the InChIKey of [(2S,3R,4R,5R,6S)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-6-methylsulfanyloxan-4-yl] benzoate?
The InChIKey is OUAGOMIBHIJXNA-ORFWHKGJSA-N. The full InChI is InChI=1S/C37H42N6O7SSi/c1-37(2,3)52(25-18-12-8-13-19-25,26-20-14-9-15-21-26)48-23-28-29(40-41-38)31(50-34(46)24-16-10-7-11-17-24)30(35(49-28)51-6)39-22-27-32(44)42(4)36(47)43(5)33(27)45/h7-22,28-31,35,44H,23H2,1-6H3/b39-22+/t28-,29+,30-,31+,35+/m1/s1.
What are the key properties of [(2S,3R,4R,5R,6S)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-6-methylsulfanyloxan-4-yl] benzoate?
[(2S,3R,4R,5R,6S)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-6-methylsulfanyloxan-4-yl] benzoate has a molecular weight of 742.93 g/mol, XLogP of 4.15, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6S)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-6-methylsulfanyloxan-4-yl] benzoate is sourced from PubChem (CID 136824742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).