N-[9-[(1R,2R,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-1,2-dihydroxyethyl]-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]purin-6-yl]benzamide

C36H39N5O5Si — CID 161197603

IUPACN-[9-[(1R,2R,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-1,2-dihydroxyethyl]-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]purin-6-yl]benzamide
SMILESCC(C)(C)[Si](O[C@]12C[C@@]1(C)[C@@H]([C@@H](O)CO)O[C@H]2n1cnc2c(NC(=O)c3ccccc3)ncnc21)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H39N5O5Si/c1-34(2,3)47(25-16-10-6-11-17-25,26-18-12-7-13-19-26)46-36-21-35(36,4)29(27(43)20-42)45-33(36)41-23-39-28-30(37-22-38-31(28)41)40-32(44)24-14-8-5-9-15-24/h5-19,22-23,27,29,33,42-43H,20-21H2,1-4H3,(H,37,38,40,44)/t27-,29+,33+,35-,36-/m0/s1
InChIKeyDHJOQAATZSUCAA-HAWKLBBZSA-N
MW649.82 g/mol
LogP4.05
Rot. Bonds9

About N-[9-[(1R,2R,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-1,2-dihydroxyethyl]-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]purin-6-yl]benzamide

N-[9-[(1R,2R,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-1,2-dihydroxyethyl]-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]purin-6-yl]benzamide (PubChem CID 161197603) has the molecular formula C36H39N5O5Si and a molecular weight of 649.82 g/mol. Its IUPAC name is N-[9-[(1R,2R,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-1,2-dihydroxyethyl]-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(1R,2R,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-1,2-dihydroxyethyl]-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]purin-6-yl]benzamide
PubChem CID161197603
Molecular FormulaC36H39N5O5Si
Molecular Weight649.82 g/mol
Exact Mass649.27
IUPAC NameN-[9-[(1R,2R,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-1,2-dihydroxyethyl]-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]purin-6-yl]benzamide
SMILESCC(C)(C)[Si](O[C@]12C[C@@]1(C)[C@@H]([C@@H](O)CO)O[C@H]2n1cnc2c(NC(=O)c3ccccc3)ncnc21)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H39N5O5Si/c1-34(2,3)47(25-16-10-6-11-17-25,26-18-12-7-13-19-26)46-36-21-35(36,4)29(27(43)20-42)45-33(36)41-23-39-28-30(37-22-38-31(28)41)40-32(44)24-14-8-5-9-15-24/h5-19,22-23,27,29,33,42-43H,20-21H2,1-4H3,(H,37,38,40,44)/t27-,29+,33+,35-,36-/m0/s1
InChIKeyDHJOQAATZSUCAA-HAWKLBBZSA-N
XLogP4.05
TPSA131.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.82
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[9-[(1R,2R,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-1,2-dihydroxyethyl]-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]purin-6-yl]benzamide with MolForge

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Related Compounds

N-[9-[(1S,2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-4-methylidenecyclobutyl]purin-6-yl]benzamide
CID 156903552
N-[9-[(2R,5R)-5-(aminomethyl)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 57054388
N-[9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 155643412
N-[9-[(2R,3R,4R,5R)-5-(azidomethyl)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 15870457
[(2S,3aS,5R,6R,6aR)-2-(6-benzamidopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate
CID 101263194
N-[9-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 21177225
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,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 67717718
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(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]purin-6-yl]benzamide
CID 102410891
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1R,2R,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-1,2-dihydroxyethyl]-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(1R,2R,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-1,2-dihydroxyethyl]-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]purin-6-yl]benzamide (CID 161197603) is N-[9-[(1R,2R,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-1,2-dihydroxyethyl]-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(1R,2R,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-1,2-dihydroxyethyl]-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(1R,2R,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-1,2-dihydroxyethyl]-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]purin-6-yl]benzamide is CC(C)(C)[Si](O[C@]12C[C@@]1(C)[C@@H]([C@@H](O)CO)O[C@H]2n1cnc2c(NC(=O)c3ccccc3)ncnc21)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[9-[(1R,2R,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-1,2-dihydroxyethyl]-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]purin-6-yl]benzamide?
The InChIKey is DHJOQAATZSUCAA-HAWKLBBZSA-N. The full InChI is InChI=1S/C36H39N5O5Si/c1-34(2,3)47(25-16-10-6-11-17-25,26-18-12-7-13-19-26)46-36-21-35(36,4)29(27(43)20-42)45-33(36)41-23-39-28-30(37-22-38-31(28)41)40-32(44)24-14-8-5-9-15-24/h5-19,22-23,27,29,33,42-43H,20-21H2,1-4H3,(H,37,38,40,44)/t27-,29+,33+,35-,36-/m0/s1.
What are the key properties of N-[9-[(1R,2R,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-1,2-dihydroxyethyl]-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]purin-6-yl]benzamide?
N-[9-[(1R,2R,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-1,2-dihydroxyethyl]-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]purin-6-yl]benzamide has a molecular weight of 649.82 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(1R,2R,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-1,2-dihydroxyethyl]-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 161197603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).