[(2S)-3-(6-benzoylimino-7H-purin-3-yl)-2-benzoyloxypropyl] benzoate

C29H23N5O5 — CID 135682580

IUPAC[(2S)-3-(6-benzoylimino-7H-purin-3-yl)-2-benzoyloxypropyl] benzoate
SMILESO=C(/N=c1\ncn(C[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)c2nc[nH]c12)c1ccccc1
InChIInChI=1S/C29H23N5O5/c35-27(20-10-4-1-5-11-20)33-25-24-26(31-18-30-24)34(19-32-25)16-23(39-29(37)22-14-8-3-9-15-22)17-38-28(36)21-12-6-2-7-13-21/h1-15,18-19,23H,16-17H2,(H,30,31)/b33-25-/t23-/m0/s1
InChIKeyIVYDYLZTTZNOHG-QQJIGTMBSA-N
MW521.53 g/mol
LogP3.58
Rot. Bonds8

About [(2S)-3-(6-benzoylimino-7H-purin-3-yl)-2-benzoyloxypropyl] benzoate

[(2S)-3-(6-benzoylimino-7H-purin-3-yl)-2-benzoyloxypropyl] benzoate (PubChem CID 135682580) has the molecular formula C29H23N5O5 and a molecular weight of 521.53 g/mol. Its IUPAC name is [(2S)-3-(6-benzoylimino-7H-purin-3-yl)-2-benzoyloxypropyl] benzoate.

Molecular Properties

Compound Name[(2S)-3-(6-benzoylimino-7H-purin-3-yl)-2-benzoyloxypropyl] benzoate
PubChem CID135682580
Molecular FormulaC29H23N5O5
Molecular Weight521.53 g/mol
Exact Mass521.17
IUPAC Name[(2S)-3-(6-benzoylimino-7H-purin-3-yl)-2-benzoyloxypropyl] benzoate
SMILESO=C(/N=c1\ncn(C[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)c2nc[nH]c12)c1ccccc1
InChIInChI=1S/C29H23N5O5/c35-27(20-10-4-1-5-11-20)33-25-24-26(31-18-30-24)34(19-32-25)16-23(39-29(37)22-14-8-3-9-15-22)17-38-28(36)21-12-6-2-7-13-21/h1-15,18-19,23H,16-17H2,(H,30,31)/b33-25-/t23-/m0/s1
InChIKeyIVYDYLZTTZNOHG-QQJIGTMBSA-N
XLogP3.58
TPSA128.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.53
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2S)-3-(6-benzoylimino-7H-purin-3-yl)-2-benzoyloxypropyl] benzoate with MolForge

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Related Compounds

[(2R)-3-(6-acetylimino-7H-purin-3-yl)-2-acetyloxypropyl] acetate
CID 135682572
(2-benzoyloxy-3-phenylpropyl) benzoate
CID 44718260
[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657
(1-imidazol-1-yl-3-phenoxypropan-2-yl) benzoate
CID 2827447
[(2R,4S)-5-(6-amino-2-chloropurin-9-yl)-3-benzoyloxy-4-fluoro-2-hydroxypentyl] benzoate
CID 90346824
[(2S)-2-benzoyloxy-3-(2,3,4,5,6-pentafluorophenyl)propyl] benzoate
CID 92836325
[(2R)-2,4-dibenzoyloxyhex-5-enyl] benzoate
CID 139697958
[(2R,3R)-2-[(2-amino-6-chloropurin-9-yl)methoxy]-3,4-dibenzoyloxybutyl] benzoate
CID 90213158
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
[1-azido-3-[6-(dimethylamino)purin-9-yl]propan-2-yl] benzoate
CID 13123569
(4,5-dimethylimidazol-1-yl)methyl benzoate
CID 75515249
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(6-benzoylimino-7H-purin-3-yl)-2-benzoyloxypropyl] benzoate?
The IUPAC name of [(2S)-3-(6-benzoylimino-7H-purin-3-yl)-2-benzoyloxypropyl] benzoate (CID 135682580) is [(2S)-3-(6-benzoylimino-7H-purin-3-yl)-2-benzoyloxypropyl] benzoate.
What is the SMILES notation for [(2S)-3-(6-benzoylimino-7H-purin-3-yl)-2-benzoyloxypropyl] benzoate?
The canonical SMILES for [(2S)-3-(6-benzoylimino-7H-purin-3-yl)-2-benzoyloxypropyl] benzoate is O=C(/N=c1\ncn(C[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)c2nc[nH]c12)c1ccccc1.
What is the InChIKey of [(2S)-3-(6-benzoylimino-7H-purin-3-yl)-2-benzoyloxypropyl] benzoate?
The InChIKey is IVYDYLZTTZNOHG-QQJIGTMBSA-N. The full InChI is InChI=1S/C29H23N5O5/c35-27(20-10-4-1-5-11-20)33-25-24-26(31-18-30-24)34(19-32-25)16-23(39-29(37)22-14-8-3-9-15-22)17-38-28(36)21-12-6-2-7-13-21/h1-15,18-19,23H,16-17H2,(H,30,31)/b33-25-/t23-/m0/s1.
What are the key properties of [(2S)-3-(6-benzoylimino-7H-purin-3-yl)-2-benzoyloxypropyl] benzoate?
[(2S)-3-(6-benzoylimino-7H-purin-3-yl)-2-benzoyloxypropyl] benzoate has a molecular weight of 521.53 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(6-benzoylimino-7H-purin-3-yl)-2-benzoyloxypropyl] benzoate is sourced from PubChem (CID 135682580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).