[(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate

C25H25N5O5 — CID 70904333

IUPAC[(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate
SMILESCC[C@H](CO)O[C@H](COC(=O)c1ccccc1)n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C25H25N5O5/c1-2-19(13-31)35-20(14-34-25(33)18-11-7-4-8-12-18)30-16-28-21-22(26-15-27-23(21)30)29-24(32)17-9-5-3-6-10-17/h3-12,15-16,19-20,31H,2,13-14H2,1H3,(H,26,27,29,32)/t19-,20-/m1/s1
InChIKeyYPOGMASDXYVLCJ-WOJBJXKFSA-N
MW475.51 g/mol
LogP3.22
Rot. Bonds10

About [(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate

[(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate (PubChem CID 70904333) has the molecular formula C25H25N5O5 and a molecular weight of 475.51 g/mol. Its IUPAC name is [(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate.

Molecular Properties

Compound Name[(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate
PubChem CID70904333
Molecular FormulaC25H25N5O5
Molecular Weight475.51 g/mol
Exact Mass475.19
IUPAC Name[(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate
SMILESCC[C@H](CO)O[C@H](COC(=O)c1ccccc1)n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C25H25N5O5/c1-2-19(13-31)35-20(14-34-25(33)18-11-7-4-8-12-18)30-16-28-21-22(26-15-27-23(21)30)29-24(32)17-9-5-3-6-10-17/h3-12,15-16,19-20,31H,2,13-14H2,1H3,(H,26,27,29,32)/t19-,20-/m1/s1
InChIKeyYPOGMASDXYVLCJ-WOJBJXKFSA-N
XLogP3.22
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-deuterio-3-hydroxypropan-2-yl]oxyethyl] benzoate;tritiooxymethane
CID 158825637
[(2R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate
CID 70904334
(2R)-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]butan-1-ol
CID 171447656
[(2R)-2-[6-(dimethylaminomethylideneamino)-2-(diphenylcarbamoyloxy)purin-9-yl]-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate
CID 159197487
N-[9-(3-methylhexan-3-yl)purin-6-yl]benzamide
CID 174164210
[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 97043073
N-[9-[3-[bis(hydroxymethyl)-methylsilyl]propyl]purin-6-yl]benzamide
CID 10524145
4-ethyl-N-(9-methylpurin-6-yl)benzamide
CID 163496172
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
[(2S,3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2-diethoxyphosphoryl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 102438995
N-[9-[(2R,3S)-3-ethoxy-4-methyloxetan-2-yl]purin-6-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate?
The IUPAC name of [(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate (CID 70904333) is [(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate.
What is the SMILES notation for [(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate?
The canonical SMILES for [(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate is CC[C@H](CO)O[C@H](COC(=O)c1ccccc1)n1cnc2c(NC(=O)c3ccccc3)ncnc21.
What is the InChIKey of [(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate?
The InChIKey is YPOGMASDXYVLCJ-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H25N5O5/c1-2-19(13-31)35-20(14-34-25(33)18-11-7-4-8-12-18)30-16-28-21-22(26-15-27-23(21)30)29-24(32)17-9-5-3-6-10-17/h3-12,15-16,19-20,31H,2,13-14H2,1H3,(H,26,27,29,32)/t19-,20-/m1/s1.
What are the key properties of [(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate?
[(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate has a molecular weight of 475.51 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate is sourced from PubChem (CID 70904333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).