[(2R,3S,5R)-3-acetyloxy-5-[8-bromo-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl acetate

C41H38BrN5O7 — CID 101254885

IUPAC[(2R,3S,5R)-3-acetyloxy-5-[8-bromo-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl acetate
SMILESCOc1ccc(C(Nc2nc(OCc3ccccc3)c3nc(Br)n([C@H]4C[C@H](OC(C)=O)[C@@H](COC(C)=O)O4)c3n2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C41H38BrN5O7/c1-26(48)51-25-34-33(53-27(2)49)23-35(54-34)47-37-36(43-39(47)42)38(52-24-28-13-7-4-8-14-28)45-40(44-37)46-41(29-15-9-5-10-16-29,30-17-11-6-12-18-30)31-19-21-32(50-3)22-20-31/h4-22,33-35H,23-25H2,1-3H3,(H,44,45,46)/t33-,34+,35+/m0/s1
InChIKeyKCMYBDBQEFONTJ-BMPTZRATSA-N
MW792.69 g/mol
LogP7.36
Rot. Bonds13

About [(2R,3S,5R)-3-acetyloxy-5-[8-bromo-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl acetate

[(2R,3S,5R)-3-acetyloxy-5-[8-bromo-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 101254885) has the molecular formula C41H38BrN5O7 and a molecular weight of 792.69 g/mol. Its IUPAC name is [(2R,3S,5R)-3-acetyloxy-5-[8-bromo-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-acetyloxy-5-[8-bromo-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl acetate
PubChem CID101254885
Molecular FormulaC41H38BrN5O7
Molecular Weight792.69 g/mol
Exact Mass791.20
IUPAC Name[(2R,3S,5R)-3-acetyloxy-5-[8-bromo-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl acetate
SMILESCOc1ccc(C(Nc2nc(OCc3ccccc3)c3nc(Br)n([C@H]4C[C@H](OC(C)=O)[C@@H](COC(C)=O)O4)c3n2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C41H38BrN5O7/c1-26(48)51-25-34-33(53-27(2)49)23-35(54-34)47-37-36(43-39(47)42)38(52-24-28-13-7-4-8-14-28)45-40(44-37)46-41(29-15-9-5-10-16-29,30-17-11-6-12-18-30)31-19-21-32(50-3)22-20-31/h4-22,33-35H,23-25H2,1-3H3,(H,44,45,46)/t33-,34+,35+/m0/s1
InChIKeyKCMYBDBQEFONTJ-BMPTZRATSA-N
XLogP7.36
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.69
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-3-acetyloxy-5-[8-bromo-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl acetate with MolForge

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Related Compounds

5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-one
CID 53400836
(1S,2R,3S,5S)-5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol
CID 99649405
(1S,2S,3S,5R)-5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol
CID 99681084
[(2R,3S,5R)-3-acetyloxy-5-[6-(4-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 101349853
[(2R,3S,5R)-3-acetyloxy-5-[2-(2-trimethylsilylethoxycarbonylamino)-6-(2-trimethylsilyloxyethoxy)purin-9-yl]oxolan-2-yl]methyl acetate
CID 102072045
[(2R,3R,5S)-5-[2-acetamido-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-acetyloxyoxolan-2-yl]methyl acetate
CID 100911038
4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid
CID 136691182
[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 135473076
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromopurin-6-yl]benzamide
CID 14656958
2-amino-9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromo-1H-purin-6-one
CID 135992707
[(2R,3R,4S,5R,6R)-6-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102454378
[(2R,3S,5R)-3-[(4-methoxyphenyl)-diphenylmethoxy]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-(methylamino)benzoate
CID 10700945

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-[8-bromo-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-[8-bromo-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl acetate (CID 101254885) is [(2R,3S,5R)-3-acetyloxy-5-[8-bromo-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,5R)-3-acetyloxy-5-[8-bromo-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,5R)-3-acetyloxy-5-[8-bromo-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl acetate is COc1ccc(C(Nc2nc(OCc3ccccc3)c3nc(Br)n([C@H]4C[C@H](OC(C)=O)[C@@H](COC(C)=O)O4)c3n2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(2R,3S,5R)-3-acetyloxy-5-[8-bromo-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl acetate?
The InChIKey is KCMYBDBQEFONTJ-BMPTZRATSA-N. The full InChI is InChI=1S/C41H38BrN5O7/c1-26(48)51-25-34-33(53-27(2)49)23-35(54-34)47-37-36(43-39(47)42)38(52-24-28-13-7-4-8-14-28)45-40(44-37)46-41(29-15-9-5-10-16-29,30-17-11-6-12-18-30)31-19-21-32(50-3)22-20-31/h4-22,33-35H,23-25H2,1-3H3,(H,44,45,46)/t33-,34+,35+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-acetyloxy-5-[8-bromo-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl acetate?
[(2R,3S,5R)-3-acetyloxy-5-[8-bromo-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 792.69 g/mol, XLogP of 7.36, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-acetyloxy-5-[8-bromo-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 101254885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).