N-[9-[(1R,2R,3S)-3-ethyl-2-(trityloxymethyl)cyclobutyl]purin-6-yl]benzamide

C38H35N5O2 — CID 158644304

IUPACN-[9-[(1R,2R,3S)-3-ethyl-2-(trityloxymethyl)cyclobutyl]purin-6-yl]benzamide
SMILESCC[C@H]1C[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H35N5O2/c1-2-27-23-33(43-26-41-34-35(39-25-40-36(34)43)42-37(44)28-15-7-3-8-16-28)32(27)24-45-38(29-17-9-4-10-18-29,30-19-11-5-12-20-30)31-21-13-6-14-22-31/h3-22,25-27,32-33H,2,23-24H2,1H3,(H,39,40,42,44)/t27-,32+,33+/m0/s1
InChIKeyIATUABWRNJTDNK-SKTNCWGXSA-N
MW593.73 g/mol
LogP7.67
Rot. Bonds10

About N-[9-[(1R,2R,3S)-3-ethyl-2-(trityloxymethyl)cyclobutyl]purin-6-yl]benzamide

N-[9-[(1R,2R,3S)-3-ethyl-2-(trityloxymethyl)cyclobutyl]purin-6-yl]benzamide (PubChem CID 158644304) has the molecular formula C38H35N5O2 and a molecular weight of 593.73 g/mol. Its IUPAC name is N-[9-[(1R,2R,3S)-3-ethyl-2-(trityloxymethyl)cyclobutyl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(1R,2R,3S)-3-ethyl-2-(trityloxymethyl)cyclobutyl]purin-6-yl]benzamide
PubChem CID158644304
Molecular FormulaC38H35N5O2
Molecular Weight593.73 g/mol
Exact Mass593.28
IUPAC NameN-[9-[(1R,2R,3S)-3-ethyl-2-(trityloxymethyl)cyclobutyl]purin-6-yl]benzamide
SMILESCC[C@H]1C[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H35N5O2/c1-2-27-23-33(43-26-41-34-35(39-25-40-36(34)43)42-37(44)28-15-7-3-8-16-28)32(27)24-45-38(29-17-9-4-10-18-29,30-19-11-5-12-20-30)31-21-13-6-14-22-31/h3-22,25-27,32-33H,2,23-24H2,1H3,(H,39,40,42,44)/t27-,32+,33+/m0/s1
InChIKeyIATUABWRNJTDNK-SKTNCWGXSA-N
XLogP7.67
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.73
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-[9-[(2R,3R,4S)-4-(methoxymethyl)-3-(trityloxymethyl)oxetan-2-yl]purin-6-yl]benzamide
CID 57292552
N-[9-[(2R,4S,5S)-4-amino-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 102034311
N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopentyl]purin-6-yl]benzamide
CID 14254918
N-[9-[(2R,3R,4S)-3,4-bis[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxetan-2-yl]purin-6-yl]benzamide
CID 10463457
N-[9-[(2R,4S,5R)-4-(methylsulfanylmethoxy)-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 140943592
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,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 127258200
N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 99650396
S-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] benzenecarbothioate
CID 138673407
N-[9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 10556841
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10628795
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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1R,2R,3S)-3-ethyl-2-(trityloxymethyl)cyclobutyl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(1R,2R,3S)-3-ethyl-2-(trityloxymethyl)cyclobutyl]purin-6-yl]benzamide (CID 158644304) is N-[9-[(1R,2R,3S)-3-ethyl-2-(trityloxymethyl)cyclobutyl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(1R,2R,3S)-3-ethyl-2-(trityloxymethyl)cyclobutyl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(1R,2R,3S)-3-ethyl-2-(trityloxymethyl)cyclobutyl]purin-6-yl]benzamide is CC[C@H]1C[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[9-[(1R,2R,3S)-3-ethyl-2-(trityloxymethyl)cyclobutyl]purin-6-yl]benzamide?
The InChIKey is IATUABWRNJTDNK-SKTNCWGXSA-N. The full InChI is InChI=1S/C38H35N5O2/c1-2-27-23-33(43-26-41-34-35(39-25-40-36(34)43)42-37(44)28-15-7-3-8-16-28)32(27)24-45-38(29-17-9-4-10-18-29,30-19-11-5-12-20-30)31-21-13-6-14-22-31/h3-22,25-27,32-33H,2,23-24H2,1H3,(H,39,40,42,44)/t27-,32+,33+/m0/s1.
What are the key properties of N-[9-[(1R,2R,3S)-3-ethyl-2-(trityloxymethyl)cyclobutyl]purin-6-yl]benzamide?
N-[9-[(1R,2R,3S)-3-ethyl-2-(trityloxymethyl)cyclobutyl]purin-6-yl]benzamide has a molecular weight of 593.73 g/mol, XLogP of 7.67, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(1R,2R,3S)-3-ethyl-2-(trityloxymethyl)cyclobutyl]purin-6-yl]benzamide is sourced from PubChem (CID 158644304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).