[3-benzoyloxy-5-(2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl benzoate

C25H21N3O6 — CID 136505455

IUPAC[3-benzoyloxy-5-(2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl benzoate
SMILESO=C(OCC1OC(n2cc3cc[nH]c3nc2=O)CC1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21N3O6/c29-23(16-7-3-1-4-8-16)32-15-20-19(34-24(30)17-9-5-2-6-10-17)13-21(33-20)28-14-18-11-12-26-22(18)27-25(28)31/h1-12,14,19-21H,13,15H2,(H,26,27,31)
InChIKeyFPZYSCVEMXJGLK-UHFFFAOYSA-N
MW459.46 g/mol
LogP3.09
Rot. Bonds6

About [3-benzoyloxy-5-(2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl benzoate

[3-benzoyloxy-5-(2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl benzoate (PubChem CID 136505455) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is [3-benzoyloxy-5-(2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[3-benzoyloxy-5-(2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl benzoate
PubChem CID136505455
Molecular FormulaC25H21N3O6
Molecular Weight459.46 g/mol
Exact Mass459.14
IUPAC Name[3-benzoyloxy-5-(2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl benzoate
SMILESO=C(OCC1OC(n2cc3cc[nH]c3nc2=O)CC1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21N3O6/c29-23(16-7-3-1-4-8-16)32-15-20-19(34-24(30)17-9-5-2-6-10-17)13-21(33-20)28-14-18-11-12-26-22(18)27-25(28)31/h1-12,14,19-21H,13,15H2,(H,26,27,31)
InChIKeyFPZYSCVEMXJGLK-UHFFFAOYSA-N
XLogP3.09
TPSA112.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 75228927
[(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 14412037
[(2R,3R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 59042345
[(2R,3S,5R)-3-benzoyloxy-5-(2,4,6-trioxo-1,3,5-triazinan-1-yl)oxolan-2-yl]methyl benzoate
CID 10718495
[(2R,3S,5S)-5-(4-amino-2-oxo-5-pyridin-2-ylpyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 5274197
[(2R,3R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 11432871
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 142819876
[(2R,3S,5S)-5-[4-amino-2-oxo-5-(5-phenylthiophen-2-yl)pyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 5274170
[(2R,3S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate;[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 175673609
[(2R,3S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 90969634
[(2R,5R)-3-(4-methylbenzoyl)oxy-5-(2-oxo-1H-imidazol-3-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 170680182
[(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-methylsulfanyl-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 66761339

Frequently Asked Questions

What is the IUPAC name of [3-benzoyloxy-5-(2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [3-benzoyloxy-5-(2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl benzoate (CID 136505455) is [3-benzoyloxy-5-(2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [3-benzoyloxy-5-(2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [3-benzoyloxy-5-(2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl benzoate is O=C(OCC1OC(n2cc3cc[nH]c3nc2=O)CC1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [3-benzoyloxy-5-(2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is FPZYSCVEMXJGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O6/c29-23(16-7-3-1-4-8-16)32-15-20-19(34-24(30)17-9-5-2-6-10-17)13-21(33-20)28-14-18-11-12-26-22(18)27-25(28)31/h1-12,14,19-21H,13,15H2,(H,26,27,31).
What are the key properties of [3-benzoyloxy-5-(2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl benzoate?
[3-benzoyloxy-5-(2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 459.46 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzoyloxy-5-(2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 136505455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).