[(2R)-2-[1-(6-amino-2-chloropurin-9-yl)ethoxy]-3-benzoyloxybutyl] benzoate

C25H24ClN5O5 — CID 88559442

IUPAC[(2R)-2-[1-(6-amino-2-chloropurin-9-yl)ethoxy]-3-benzoyloxybutyl] benzoate
SMILESCC(OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OC(C)n1cnc2c(N)nc(Cl)nc21
InChIInChI=1S/C25H24ClN5O5/c1-15(35-24(33)18-11-7-4-8-12-18)19(13-34-23(32)17-9-5-3-6-10-17)36-16(2)31-14-28-20-21(27)29-25(26)30-22(20)31/h3-12,14-16,19H,13H2,1-2H3,(H2,27,29,30)/t15?,16?,19-/m1/s1
InChIKeyYQPRDECEYSOTDB-LADRWXRNSA-N
MW509.95 g/mol
LogP4.07
Rot. Bonds9

About [(2R)-2-[1-(6-amino-2-chloropurin-9-yl)ethoxy]-3-benzoyloxybutyl] benzoate

[(2R)-2-[1-(6-amino-2-chloropurin-9-yl)ethoxy]-3-benzoyloxybutyl] benzoate (PubChem CID 88559442) has the molecular formula C25H24ClN5O5 and a molecular weight of 509.95 g/mol. Its IUPAC name is [(2R)-2-[1-(6-amino-2-chloropurin-9-yl)ethoxy]-3-benzoyloxybutyl] benzoate.

Molecular Properties

Compound Name[(2R)-2-[1-(6-amino-2-chloropurin-9-yl)ethoxy]-3-benzoyloxybutyl] benzoate
PubChem CID88559442
Molecular FormulaC25H24ClN5O5
Molecular Weight509.95 g/mol
Exact Mass509.15
IUPAC Name[(2R)-2-[1-(6-amino-2-chloropurin-9-yl)ethoxy]-3-benzoyloxybutyl] benzoate
SMILESCC(OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OC(C)n1cnc2c(N)nc(Cl)nc21
InChIInChI=1S/C25H24ClN5O5/c1-15(35-24(33)18-11-7-4-8-12-18)19(13-34-23(32)17-9-5-3-6-10-17)36-16(2)31-14-28-20-21(27)29-25(26)30-22(20)31/h3-12,14-16,19H,13H2,1-2H3,(H2,27,29,30)/t15?,16?,19-/m1/s1
InChIKeyYQPRDECEYSOTDB-LADRWXRNSA-N
XLogP4.07
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.95
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R)-2-[1-(2-amino-6-chloropurin-9-yl)ethoxy]-3,4-dibenzoyloxypentyl] benzoate
CID 88893560
[(2R,4S)-5-(6-amino-2-chloropurin-9-yl)-3-benzoyloxy-4-fluoro-2-hydroxypentyl] benzoate
CID 90346824
[(2R,3R)-2-[(2-amino-6-chloropurin-9-yl)methoxy]-3,4-dibenzoyloxybutyl] benzoate
CID 90213158
[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-ethylcarbamic acid
CID 175058878
[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-benzylcarbamic acid
CID 175058256
2-chloro-9-pentan-3-ylpurin-6-amine
CID 170238061
2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]propanedioic acid
CID 166843793
diethyl 2-[(2S)-2-[(1R,2R)-1-(6-amino-2-chloropurin-9-yl)-2-hydroxypropoxy]-3-hydroxypropoxy]-2-benzylpropanedioate
CID 146406490
[6-(6-amino-2-chloropurin-9-yl)-4-benzoyloxy-1-fluoro-2-oxabicyclo[4.1.0]hept-4-en-3-yl]methyl benzoate
CID 123458951
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]-2-[[4-(2-cyanophenyl)phenyl]methyl]propanedioic acid
CID 166843765
2-[(2S,4R)-4-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-methoxybutoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid
CID 135197379

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[1-(6-amino-2-chloropurin-9-yl)ethoxy]-3-benzoyloxybutyl] benzoate?
The IUPAC name of [(2R)-2-[1-(6-amino-2-chloropurin-9-yl)ethoxy]-3-benzoyloxybutyl] benzoate (CID 88559442) is [(2R)-2-[1-(6-amino-2-chloropurin-9-yl)ethoxy]-3-benzoyloxybutyl] benzoate.
What is the SMILES notation for [(2R)-2-[1-(6-amino-2-chloropurin-9-yl)ethoxy]-3-benzoyloxybutyl] benzoate?
The canonical SMILES for [(2R)-2-[1-(6-amino-2-chloropurin-9-yl)ethoxy]-3-benzoyloxybutyl] benzoate is CC(OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OC(C)n1cnc2c(N)nc(Cl)nc21.
What is the InChIKey of [(2R)-2-[1-(6-amino-2-chloropurin-9-yl)ethoxy]-3-benzoyloxybutyl] benzoate?
The InChIKey is YQPRDECEYSOTDB-LADRWXRNSA-N. The full InChI is InChI=1S/C25H24ClN5O5/c1-15(35-24(33)18-11-7-4-8-12-18)19(13-34-23(32)17-9-5-3-6-10-17)36-16(2)31-14-28-20-21(27)29-25(26)30-22(20)31/h3-12,14-16,19H,13H2,1-2H3,(H2,27,29,30)/t15?,16?,19-/m1/s1.
What are the key properties of [(2R)-2-[1-(6-amino-2-chloropurin-9-yl)ethoxy]-3-benzoyloxybutyl] benzoate?
[(2R)-2-[1-(6-amino-2-chloropurin-9-yl)ethoxy]-3-benzoyloxybutyl] benzoate has a molecular weight of 509.95 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[1-(6-amino-2-chloropurin-9-yl)ethoxy]-3-benzoyloxybutyl] benzoate is sourced from PubChem (CID 88559442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).