N-[9-[(1S,2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-4-methylidenecyclobutyl]purin-6-yl]benzamide

C35H37N5O3Si — CID 156903552

IUPACN-[9-[(1S,2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-4-methylidenecyclobutyl]purin-6-yl]benzamide
SMILESC=C1[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](CO)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H37N5O3Si/c1-24-29(21-43-44(35(2,3)4,26-16-10-6-11-17-26)27-18-12-7-13-19-27)28(20-41)31(24)40-23-38-30-32(36-22-37-33(30)40)39-34(42)25-14-8-5-9-15-25/h5-19,22-23,28-29,31,41H,1,20-21H2,2-4H3,(H,36,37,39,42)/t28-,29+,31-/m1/s1
InChIKeyAFDFFAYERGOZOS-ATNBEAFSSA-N
MW603.80 g/mol
LogP4.99
Rot. Bonds9

About N-[9-[(1S,2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-4-methylidenecyclobutyl]purin-6-yl]benzamide

N-[9-[(1S,2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-4-methylidenecyclobutyl]purin-6-yl]benzamide (PubChem CID 156903552) has the molecular formula C35H37N5O3Si and a molecular weight of 603.80 g/mol. Its IUPAC name is N-[9-[(1S,2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-4-methylidenecyclobutyl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(1S,2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-4-methylidenecyclobutyl]purin-6-yl]benzamide
PubChem CID156903552
Molecular FormulaC35H37N5O3Si
Molecular Weight603.80 g/mol
Exact Mass603.27
IUPAC NameN-[9-[(1S,2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-4-methylidenecyclobutyl]purin-6-yl]benzamide
SMILESC=C1[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](CO)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H37N5O3Si/c1-24-29(21-43-44(35(2,3)4,26-16-10-6-11-17-26)27-18-12-7-13-19-27)28(20-41)31(24)40-23-38-30-32(36-22-37-33(30)40)39-34(42)25-14-8-5-9-15-25/h5-19,22-23,28-29,31,41H,1,20-21H2,2-4H3,(H,36,37,39,42)/t28-,29+,31-/m1/s1
InChIKeyAFDFFAYERGOZOS-ATNBEAFSSA-N
XLogP4.99
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.80
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[9-[(1R,2S,3S)-2-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-methylidenecyclobutyl]purin-6-yl]benzamide
CID 150293364
N-[9-[(1S,2S,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclobutyl]purin-6-yl]benzamide
CID 156903556
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
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
[(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-[(2R,5R)-5-(aminomethyl)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 57054388
N-[9-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 21177225
N-[9-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 67717718
methyl (2R,3R,4S)-2-(6-benzamidopurin-9-yl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]oxetane-3-carboxylate
CID 14192254
N-[9-[(2R,3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 142536252
N-[9-[(2R,3R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 158147801
[(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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1S,2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-4-methylidenecyclobutyl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(1S,2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-4-methylidenecyclobutyl]purin-6-yl]benzamide (CID 156903552) is N-[9-[(1S,2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-4-methylidenecyclobutyl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(1S,2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-4-methylidenecyclobutyl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(1S,2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-4-methylidenecyclobutyl]purin-6-yl]benzamide is C=C1[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](CO)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of N-[9-[(1S,2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-4-methylidenecyclobutyl]purin-6-yl]benzamide?
The InChIKey is AFDFFAYERGOZOS-ATNBEAFSSA-N. The full InChI is InChI=1S/C35H37N5O3Si/c1-24-29(21-43-44(35(2,3)4,26-16-10-6-11-17-26)27-18-12-7-13-19-27)28(20-41)31(24)40-23-38-30-32(36-22-37-33(30)40)39-34(42)25-14-8-5-9-15-25/h5-19,22-23,28-29,31,41H,1,20-21H2,2-4H3,(H,36,37,39,42)/t28-,29+,31-/m1/s1.
What are the key properties of N-[9-[(1S,2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-4-methylidenecyclobutyl]purin-6-yl]benzamide?
N-[9-[(1S,2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-4-methylidenecyclobutyl]purin-6-yl]benzamide has a molecular weight of 603.80 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(1S,2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-4-methylidenecyclobutyl]purin-6-yl]benzamide is sourced from PubChem (CID 156903552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).