[(2S,5R)-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate

C31H25N5O5 — CID 71130637

IUPAC[(2S,5R)-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@@H]1CC[C@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)O1)c1ccccc1
InChIInChI=1S/C31H25N5O5/c37-29(21-10-4-1-5-11-21)36(30(38)22-12-6-2-7-13-22)28-26-27(32-19-33-28)35(20-34-26)25-17-16-24(41-25)18-40-31(39)23-14-8-3-9-15-23/h1-15,19-20,24-25H,16-18H2/t24-,25+/m0/s1
InChIKeyIXDBWNJDLBOLFS-LOSJGSFVSA-N
MW547.57 g/mol
LogP4.85
Rot. Bonds7

About [(2S,5R)-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate

[(2S,5R)-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate (PubChem CID 71130637) has the molecular formula C31H25N5O5 and a molecular weight of 547.57 g/mol. Its IUPAC name is [(2S,5R)-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,5R)-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate
PubChem CID71130637
Molecular FormulaC31H25N5O5
Molecular Weight547.57 g/mol
Exact Mass547.19
IUPAC Name[(2S,5R)-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@@H]1CC[C@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)O1)c1ccccc1
InChIInChI=1S/C31H25N5O5/c37-29(21-10-4-1-5-11-21)36(30(38)22-12-6-2-7-13-22)28-26-27(32-19-33-28)35(20-34-26)25-17-16-24(41-25)18-40-31(39)23-14-8-3-9-15-23/h1-15,19-20,24-25H,16-18H2/t24-,25+/m0/s1
InChIKeyIXDBWNJDLBOLFS-LOSJGSFVSA-N
XLogP4.85
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.57
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R)-4-benzoyloxy-5-[6-(dibenzoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 11479468
N-benzoyl-N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 10576993
[(2S,5R)-5-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methyl benzoate
CID 11326379
[(2S,5R)-4-fluoro-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl benzoate
CID 143308708
[(2S,3S,4R,5R)-4-benzoyloxy-2-[bis(methylsulfanyl)methyl]-5-[6-(dibenzoylamino)purin-9-yl]oxolan-3-yl] benzoate
CID 23253575
9-[5-(trityloxymethyl)oxolan-2-yl]purin-6-amine
CID 18516769
tert-butyl N-[9-[5-(aminomethyl)oxolan-2-yl]purin-6-yl]-N-benzylcarbamate;ethane;propane-2,2-diol
CID 142470444
[5-[6-(diethylamino)purin-9-yl]oxolan-2-yl]methanol
CID 71339758
[(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate
CID 155937194
[(2S,5R)-5-(6-isocyanatopurin-9-yl)oxolan-2-yl]methyl acetate
CID 155062707
N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 135313862
[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,5R)-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate (CID 71130637) is [(2S,5R)-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,5R)-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,5R)-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate is O=C(OC[C@@H]1CC[C@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)O1)c1ccccc1.
What is the InChIKey of [(2S,5R)-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate?
The InChIKey is IXDBWNJDLBOLFS-LOSJGSFVSA-N. The full InChI is InChI=1S/C31H25N5O5/c37-29(21-10-4-1-5-11-21)36(30(38)22-12-6-2-7-13-22)28-26-27(32-19-33-28)35(20-34-26)25-17-16-24(41-25)18-40-31(39)23-14-8-3-9-15-23/h1-15,19-20,24-25H,16-18H2/t24-,25+/m0/s1.
What are the key properties of [(2S,5R)-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate?
[(2S,5R)-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate has a molecular weight of 547.57 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 71130637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).