N-[9-[(2R,3R,4R,5R)-5-(azidomethyl)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide

C34H36N8O4Si — CID 15870457

IUPACN-[9-[(2R,3R,4R,5R)-5-(azidomethyl)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCO[C@@H]1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](CN=[N+]=[N-])O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C34H36N8O4Si/c1-34(2,3)47(24-16-10-6-11-17-24,25-18-12-7-13-19-25)46-28-26(20-39-41-35)45-33(29(28)44-4)42-22-38-27-30(36-21-37-31(27)42)40-32(43)23-14-8-5-9-15-23/h5-19,21-22,26,28-29,33H,20H2,1-4H3,(H,36,37,40,43)/t26-,28-,29-,33-/m1/s1
InChIKeySCDUDWUFROOKAA-QBVBFOPXSA-N
MW648.80 g/mol
LogP5.25
Rot. Bonds10

About N-[9-[(2R,3R,4R,5R)-5-(azidomethyl)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4R,5R)-5-(azidomethyl)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 15870457) has the molecular formula C34H36N8O4Si and a molecular weight of 648.80 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-5-(azidomethyl)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4R,5R)-5-(azidomethyl)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
PubChem CID15870457
Molecular FormulaC34H36N8O4Si
Molecular Weight648.80 g/mol
Exact Mass648.26
IUPAC NameN-[9-[(2R,3R,4R,5R)-5-(azidomethyl)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCO[C@@H]1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](CN=[N+]=[N-])O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C34H36N8O4Si/c1-34(2,3)47(24-16-10-6-11-17-24,25-18-12-7-13-19-25)46-28-26(20-39-41-35)45-33(29(28)44-4)42-22-38-27-30(36-21-37-31(27)42)40-32(43)23-14-8-5-9-15-23/h5-19,21-22,26,28-29,33H,20H2,1-4H3,(H,36,37,40,43)/t26-,28-,29-,33-/m1/s1
InChIKeySCDUDWUFROOKAA-QBVBFOPXSA-N
XLogP5.25
TPSA149.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.80
LogP ≤ 55.25
H-Bond Donors ≤ 51
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

N-[9-[(2R,5R)-5-(aminomethyl)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 57054388
N-[9-[(4R,6R,6aS)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 153308261
N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 67084775
N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 171699416
N-[9-[(2R,3R,4R,5R)-5-ethyl-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 170290375
CID 20747753
CID 20747753
N-[9-[(2R,3S,5R)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide
CID 174151359
N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]purin-6-yl]benzamide
CID 102410891
[(2R,3R,4R,5R)-2-(azidomethyl)-4-benzoyloxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl] benzoate
CID 71469619
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] carbamate
CID 169201587
N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(R)-cyclopropyl(hydroxy)methyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 166450496
N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide
CID 177314930

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5R)-5-(azidomethyl)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,3R,4R,5R)-5-(azidomethyl)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide (CID 15870457) is N-[9-[(2R,3R,4R,5R)-5-(azidomethyl)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-5-(azidomethyl)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,3R,4R,5R)-5-(azidomethyl)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide is CO[C@@H]1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](CN=[N+]=[N-])O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21.
What is the InChIKey of N-[9-[(2R,3R,4R,5R)-5-(azidomethyl)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is SCDUDWUFROOKAA-QBVBFOPXSA-N. The full InChI is InChI=1S/C34H36N8O4Si/c1-34(2,3)47(24-16-10-6-11-17-24,25-18-12-7-13-19-25)46-28-26(20-39-41-35)45-33(29(28)44-4)42-22-38-27-30(36-21-37-31(27)42)40-32(43)23-14-8-5-9-15-23/h5-19,21-22,26,28-29,33H,20H2,1-4H3,(H,36,37,40,43)/t26-,28-,29-,33-/m1/s1.
What are the key properties of N-[9-[(2R,3R,4R,5R)-5-(azidomethyl)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,3R,4R,5R)-5-(azidomethyl)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 648.80 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4R,5R)-5-(azidomethyl)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 15870457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).