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

C55H55N5O5Si — CID 156903556

IUPACN-[9-[(1S,2S,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclobutyl]purin-6-yl]benzamide
SMILESCOc1ccc(C(OC[C@@H]2[C@@H](CO)[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2n2cnc3c(NC(=O)c4ccccc4)ncnc32)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C55H55N5O5Si/c1-54(2,3)66(44-26-16-8-17-27-44,45-28-18-9-19-29-45)65-36-48-46(34-61)47(50(48)60-38-58-49-51(56-37-57-52(49)60)59-53(62)39-20-10-5-11-21-39)35-64-55(40-22-12-6-13-23-40,41-24-14-7-15-25-41)42-30-32-43(63-4)33-31-42/h5-33,37-38,46-48,50,61H,34-36H2,1-4H3,(H,56,57,59,62)/t46-,47-,48+,50+/m1/s1
InChIKeyBAYNSGAZTYWXKT-BJWHCDIBSA-N
MW894.16 g/mol
LogP9.07
Rot. Bonds16

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

N-[9-[(1S,2S,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclobutyl]purin-6-yl]benzamide (PubChem CID 156903556) has the molecular formula C55H55N5O5Si and a molecular weight of 894.16 g/mol. Its IUPAC name is N-[9-[(1S,2S,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclobutyl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(1S,2S,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclobutyl]purin-6-yl]benzamide
PubChem CID156903556
Molecular FormulaC55H55N5O5Si
Molecular Weight894.16 g/mol
Exact Mass893.40
IUPAC NameN-[9-[(1S,2S,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclobutyl]purin-6-yl]benzamide
SMILESCOc1ccc(C(OC[C@@H]2[C@@H](CO)[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2n2cnc3c(NC(=O)c4ccccc4)ncnc32)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C55H55N5O5Si/c1-54(2,3)66(44-26-16-8-17-27-44,45-28-18-9-19-29-45)65-36-48-46(34-61)47(50(48)60-38-58-49-51(56-37-57-52(49)60)59-53(62)39-20-10-5-11-21-39)35-64-55(40-22-12-6-13-23-40,41-24-14-7-15-25-41)42-30-32-43(63-4)33-31-42/h5-33,37-38,46-48,50,61H,34-36H2,1-4H3,(H,56,57,59,62)/t46-,47-,48+,50+/m1/s1
InChIKeyBAYNSGAZTYWXKT-BJWHCDIBSA-N
XLogP9.07
TPSA120.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.16
LogP ≤ 59.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', '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-[(2R,3R,4S)-3,4-bis[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxetan-2-yl]purin-6-yl]benzamide
CID 10463457
N-[9-[(1S,2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-4-methylidenecyclobutyl]purin-6-yl]benzamide
CID 156903552
N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopentyl]purin-6-yl]benzamide
CID 14254918
N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-yl]benzamide
CID 163335547
N-[9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 14805376
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 172642379
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 127258200
N-[9-[(2R,3S,4R,5R)-3-hydroxy-4-iodo-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 14805360
N-[9-[(2R,4S,5S)-4-amino-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 102034311
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]phosphonic acid
CID 174995481
N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 99650396

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1S,2S,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclobutyl]purin-6-yl]benzamide?
The IUPAC name of 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) is N-[9-[(1S,2S,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclobutyl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(1S,2S,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclobutyl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(1S,2S,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclobutyl]purin-6-yl]benzamide is COc1ccc(C(OC[C@@H]2[C@@H](CO)[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2n2cnc3c(NC(=O)c4ccccc4)ncnc32)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[9-[(1S,2S,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclobutyl]purin-6-yl]benzamide?
The InChIKey is BAYNSGAZTYWXKT-BJWHCDIBSA-N. The full InChI is InChI=1S/C55H55N5O5Si/c1-54(2,3)66(44-26-16-8-17-27-44,45-28-18-9-19-29-45)65-36-48-46(34-61)47(50(48)60-38-58-49-51(56-37-57-52(49)60)59-53(62)39-20-10-5-11-21-39)35-64-55(40-22-12-6-13-23-40,41-24-14-7-15-25-41)42-30-32-43(63-4)33-31-42/h5-33,37-38,46-48,50,61H,34-36H2,1-4H3,(H,56,57,59,62)/t46-,47-,48+,50+/m1/s1.
What are the key properties of N-[9-[(1S,2S,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclobutyl]purin-6-yl]benzamide?
N-[9-[(1S,2S,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclobutyl]purin-6-yl]benzamide has a molecular weight of 894.16 g/mol, XLogP of 9.07, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(1S,2S,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclobutyl]purin-6-yl]benzamide is sourced from PubChem (CID 156903556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).