[5-[6-(dibenzoylamino)purin-9-yl]-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate

C31H24FN5O6 — CID 3291948

IUPAC[5-[6-(dibenzoylamino)purin-9-yl]-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate
SMILESO=C(OCC1OC(n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)C(O)C1F)c1ccccc1
InChIInChI=1S/C31H24FN5O6/c32-23-22(16-42-31(41)21-14-8-3-9-15-21)43-30(25(23)38)36-18-35-24-26(36)33-17-34-27(24)37(28(39)19-10-4-1-5-11-19)29(40)20-12-6-2-7-13-20/h1-15,17-18,22-23,25,30,38H,16H2
InChIKeyACYQQEYVOTUDSR-UHFFFAOYSA-N
MW581.56 g/mol
LogP3.77
Rot. Bonds7

About [5-[6-(dibenzoylamino)purin-9-yl]-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate

[5-[6-(dibenzoylamino)purin-9-yl]-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate (PubChem CID 3291948) has the molecular formula C31H24FN5O6 and a molecular weight of 581.56 g/mol. Its IUPAC name is [5-[6-(dibenzoylamino)purin-9-yl]-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[5-[6-(dibenzoylamino)purin-9-yl]-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate
PubChem CID3291948
Molecular FormulaC31H24FN5O6
Molecular Weight581.56 g/mol
Exact Mass581.17
IUPAC Name[5-[6-(dibenzoylamino)purin-9-yl]-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate
SMILESO=C(OCC1OC(n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)C(O)C1F)c1ccccc1
InChIInChI=1S/C31H24FN5O6/c32-23-22(16-42-31(41)21-14-8-3-9-15-21)43-30(25(23)38)36-18-35-24-26(36)33-17-34-27(24)37(28(39)19-10-4-1-5-11-19)29(40)20-12-6-2-7-13-20/h1-15,17-18,22-23,25,30,38H,16H2
InChIKeyACYQQEYVOTUDSR-UHFFFAOYSA-N
XLogP3.77
TPSA136.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.56
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[6-(dibenzoylamino)purin-9-yl]-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [5-[6-(dibenzoylamino)purin-9-yl]-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate (CID 3291948) is [5-[6-(dibenzoylamino)purin-9-yl]-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [5-[6-(dibenzoylamino)purin-9-yl]-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [5-[6-(dibenzoylamino)purin-9-yl]-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate is O=C(OCC1OC(n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)C(O)C1F)c1ccccc1.
What is the InChIKey of [5-[6-(dibenzoylamino)purin-9-yl]-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate?
The InChIKey is ACYQQEYVOTUDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN5O6/c32-23-22(16-42-31(41)21-14-8-3-9-15-21)43-30(25(23)38)36-18-35-24-26(36)33-17-34-27(24)37(28(39)19-10-4-1-5-11-19)29(40)20-12-6-2-7-13-20/h1-15,17-18,22-23,25,30,38H,16H2.
What are the key properties of [5-[6-(dibenzoylamino)purin-9-yl]-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate?
[5-[6-(dibenzoylamino)purin-9-yl]-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate has a molecular weight of 581.56 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-(dibenzoylamino)purin-9-yl]-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 3291948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).