N-[9-[(2R,4S,5R)-4-(methylsulfanylmethoxy)-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide

C38H35N5O4S — CID 140943592

IUPACN-[9-[(2R,4S,5R)-4-(methylsulfanylmethoxy)-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILESCSCO[C@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H35N5O4S/c1-48-26-45-31-22-33(43-25-41-34-35(39-24-40-36(34)43)42-37(44)27-14-6-2-7-15-27)47-32(31)23-46-38(28-16-8-3-9-17-28,29-18-10-4-11-19-29)30-20-12-5-13-21-30/h2-21,24-25,31-33H,22-23,26H2,1H3,(H,39,40,42,44)/t31-,32+,33+/m0/s1
InChIKeyJESGTAGZAWDYGT-WIHCDAFUSA-N
MW657.80 g/mol
LogP7.08
Rot. Bonds12

About N-[9-[(2R,4S,5R)-4-(methylsulfanylmethoxy)-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,4S,5R)-4-(methylsulfanylmethoxy)-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 140943592) has the molecular formula C38H35N5O4S and a molecular weight of 657.80 g/mol. Its IUPAC name is N-[9-[(2R,4S,5R)-4-(methylsulfanylmethoxy)-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,4S,5R)-4-(methylsulfanylmethoxy)-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide
PubChem CID140943592
Molecular FormulaC38H35N5O4S
Molecular Weight657.80 g/mol
Exact Mass657.24
IUPAC NameN-[9-[(2R,4S,5R)-4-(methylsulfanylmethoxy)-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILESCSCO[C@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H35N5O4S/c1-48-26-45-31-22-33(43-25-41-34-35(39-24-40-36(34)43)42-37(44)27-14-6-2-7-15-27)47-32(31)23-46-38(28-16-8-3-9-17-28,29-18-10-4-11-19-29)30-20-12-5-13-21-30/h2-21,24-25,31-33H,22-23,26H2,1H3,(H,39,40,42,44)/t31-,32+,33+/m0/s1
InChIKeyJESGTAGZAWDYGT-WIHCDAFUSA-N
XLogP7.08
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.80
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]purin-6-yl]benzamide
CID 166508240
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10628795
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methoxy-oxophosphanium
CID 14778857
N-[9-[(2R,4S,5S)-4-amino-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 102034311
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[methyl(methylselanyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10417949
S-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] benzenecarbothioate
CID 138673407
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 2-cyanoethyl hydrogen phosphate
CID 11216542
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10855102
N-[9-[(2R,3R,4S)-4-(methoxymethyl)-3-(trityloxymethyl)oxetan-2-yl]purin-6-yl]benzamide
CID 57292552
N-[9-[(2R,3R,4S)-3,4-bis[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxetan-2-yl]purin-6-yl]benzamide
CID 10463457
N-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(2-methyl-5-oxohexan-2-yl)disulfanyl]methoxy]oxolan-2-yl]purin-6-yl]benzamide
CID 147084956
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 127258200

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,4S,5R)-4-(methylsulfanylmethoxy)-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,4S,5R)-4-(methylsulfanylmethoxy)-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide (CID 140943592) is N-[9-[(2R,4S,5R)-4-(methylsulfanylmethoxy)-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,4S,5R)-4-(methylsulfanylmethoxy)-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,4S,5R)-4-(methylsulfanylmethoxy)-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide is CSCO[C@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[9-[(2R,4S,5R)-4-(methylsulfanylmethoxy)-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is JESGTAGZAWDYGT-WIHCDAFUSA-N. The full InChI is InChI=1S/C38H35N5O4S/c1-48-26-45-31-22-33(43-25-41-34-35(39-24-40-36(34)43)42-37(44)27-14-6-2-7-15-27)47-32(31)23-46-38(28-16-8-3-9-17-28,29-18-10-4-11-19-29)30-20-12-5-13-21-30/h2-21,24-25,31-33H,22-23,26H2,1H3,(H,39,40,42,44)/t31-,32+,33+/m0/s1.
What are the key properties of N-[9-[(2R,4S,5R)-4-(methylsulfanylmethoxy)-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,4S,5R)-4-(methylsulfanylmethoxy)-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 657.80 g/mol, XLogP of 7.08, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,4S,5R)-4-(methylsulfanylmethoxy)-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 140943592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).