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

C24H20FN5O5 — CID 2999063

IUPAC[5-(6-benzamidopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate
SMILESO=C(Nc1ncnc2c1ncn2C1OC(COC(=O)c2ccccc2)C(F)C1O)c1ccccc1
InChIInChI=1S/C24H20FN5O5/c25-17-16(11-34-24(33)15-9-5-2-6-10-15)35-23(19(17)31)30-13-28-18-20(26-12-27-21(18)30)29-22(32)14-7-3-1-4-8-14/h1-10,12-13,16-17,19,23,31H,11H2,(H,26,27,29,32)
InChIKeyGWEDRNOEFWYKJH-UHFFFAOYSA-N
MW477.45 g/mol
LogP2.53
Rot. Bonds6

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

[5-(6-benzamidopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate (PubChem CID 2999063) has the molecular formula C24H20FN5O5 and a molecular weight of 477.45 g/mol. Its IUPAC name is [5-(6-benzamidopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[5-(6-benzamidopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate
PubChem CID2999063
Molecular FormulaC24H20FN5O5
Molecular Weight477.45 g/mol
Exact Mass477.14
IUPAC Name[5-(6-benzamidopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate
SMILESO=C(Nc1ncnc2c1ncn2C1OC(COC(=O)c2ccccc2)C(F)C1O)c1ccccc1
InChIInChI=1S/C24H20FN5O5/c25-17-16(11-34-24(33)15-9-5-2-6-10-15)35-23(19(17)31)30-13-28-18-20(26-12-27-21(18)30)29-22(32)14-7-3-1-4-8-14/h1-10,12-13,16-17,19,23,31H,11H2,(H,26,27,29,32)
InChIKeyGWEDRNOEFWYKJH-UHFFFAOYSA-N
XLogP2.53
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [5-(6-benzamidopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [5-(6-benzamidopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate (CID 2999063) is [5-(6-benzamidopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [5-(6-benzamidopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [5-(6-benzamidopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate is O=C(Nc1ncnc2c1ncn2C1OC(COC(=O)c2ccccc2)C(F)C1O)c1ccccc1.
What is the InChIKey of [5-(6-benzamidopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate?
The InChIKey is GWEDRNOEFWYKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O5/c25-17-16(11-34-24(33)15-9-5-2-6-10-15)35-23(19(17)31)30-13-28-18-20(26-12-27-21(18)30)29-22(32)14-7-3-1-4-8-14/h1-10,12-13,16-17,19,23,31H,11H2,(H,26,27,29,32).
What are the key properties of [5-(6-benzamidopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate?
[5-(6-benzamidopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate has a molecular weight of 477.45 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-benzamidopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 2999063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).