N-[9-[(2R,3R,4S)-4-(methoxymethyl)-3-(trityloxymethyl)oxetan-2-yl]purin-6-yl]benzamide

C37H33N5O4 — CID 57292552

IUPACN-[9-[(2R,3R,4S)-4-(methoxymethyl)-3-(trityloxymethyl)oxetan-2-yl]purin-6-yl]benzamide
SMILESCOC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H33N5O4/c1-44-23-31-30(22-45-37(27-16-8-3-9-17-27,28-18-10-4-11-19-28)29-20-12-5-13-21-29)36(46-31)42-25-40-32-33(38-24-39-34(32)42)41-35(43)26-14-6-2-7-15-26/h2-21,24-25,30-31,36H,22-23H2,1H3,(H,38,39,41,43)/t30-,31-,36-/m1/s1
InChIKeyREIJLEVTCMUJPQ-PCJZJSDKSA-N
MW611.70 g/mol
LogP6.25
Rot. Bonds11

About N-[9-[(2R,3R,4S)-4-(methoxymethyl)-3-(trityloxymethyl)oxetan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4S)-4-(methoxymethyl)-3-(trityloxymethyl)oxetan-2-yl]purin-6-yl]benzamide (PubChem CID 57292552) has the molecular formula C37H33N5O4 and a molecular weight of 611.70 g/mol. Its IUPAC name is N-[9-[(2R,3R,4S)-4-(methoxymethyl)-3-(trityloxymethyl)oxetan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4S)-4-(methoxymethyl)-3-(trityloxymethyl)oxetan-2-yl]purin-6-yl]benzamide
PubChem CID57292552
Molecular FormulaC37H33N5O4
Molecular Weight611.70 g/mol
Exact Mass611.25
IUPAC NameN-[9-[(2R,3R,4S)-4-(methoxymethyl)-3-(trityloxymethyl)oxetan-2-yl]purin-6-yl]benzamide
SMILESCOC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H33N5O4/c1-44-23-31-30(22-45-37(27-16-8-3-9-17-27,28-18-10-4-11-19-28)29-20-12-5-13-21-29)36(46-31)42-25-40-32-33(38-24-39-34(32)42)41-35(43)26-14-6-2-7-15-26/h2-21,24-25,30-31,36H,22-23H2,1H3,(H,38,39,41,43)/t30-,31-,36-/m1/s1
InChIKeyREIJLEVTCMUJPQ-PCJZJSDKSA-N
XLogP6.25
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.70
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[9-[(2R,3R,4S)-3,4-bis[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxetan-2-yl]purin-6-yl]benzamide
CID 10463457
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,3S,4R,5R)-3-hydroxy-4-iodo-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 14805360
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
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
[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate
CID 66842606
[(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-[(1R,2R,3S)-3-ethyl-2-(trityloxymethyl)cyclobutyl]purin-6-yl]benzamide
CID 158644304
N-[9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 10556841
4-[(2R,3R,4R,5R)-4-acetyloxy-2-(6-benzamidopurin-9-yl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid
CID 175676895

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4S)-4-(methoxymethyl)-3-(trityloxymethyl)oxetan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,3R,4S)-4-(methoxymethyl)-3-(trityloxymethyl)oxetan-2-yl]purin-6-yl]benzamide (CID 57292552) is N-[9-[(2R,3R,4S)-4-(methoxymethyl)-3-(trityloxymethyl)oxetan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,3R,4S)-4-(methoxymethyl)-3-(trityloxymethyl)oxetan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,3R,4S)-4-(methoxymethyl)-3-(trityloxymethyl)oxetan-2-yl]purin-6-yl]benzamide is COC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[9-[(2R,3R,4S)-4-(methoxymethyl)-3-(trityloxymethyl)oxetan-2-yl]purin-6-yl]benzamide?
The InChIKey is REIJLEVTCMUJPQ-PCJZJSDKSA-N. The full InChI is InChI=1S/C37H33N5O4/c1-44-23-31-30(22-45-37(27-16-8-3-9-17-27,28-18-10-4-11-19-28)29-20-12-5-13-21-29)36(46-31)42-25-40-32-33(38-24-39-34(32)42)41-35(43)26-14-6-2-7-15-26/h2-21,24-25,30-31,36H,22-23H2,1H3,(H,38,39,41,43)/t30-,31-,36-/m1/s1.
What are the key properties of N-[9-[(2R,3R,4S)-4-(methoxymethyl)-3-(trityloxymethyl)oxetan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,3R,4S)-4-(methoxymethyl)-3-(trityloxymethyl)oxetan-2-yl]purin-6-yl]benzamide has a molecular weight of 611.70 g/mol, XLogP of 6.25, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4S)-4-(methoxymethyl)-3-(trityloxymethyl)oxetan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 57292552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).