N-benzoyl-N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-6-phenylmethoxypurin-2-yl]benzamide

C34H32FN5O4 — CID 90323865

IUPACN-benzoyl-N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-6-phenylmethoxypurin-2-yl]benzamide
SMILESCC[C@H]1O[C@@H](n2cnc3c(OCc4ccccc4)nc(N(C(=O)c4ccccc4)C(=O)c4ccccc4)nc32)[C@](C)(F)[C@@H]1C
InChIInChI=1S/C34H32FN5O4/c1-4-26-22(2)34(3,35)32(44-26)39-21-36-27-28(39)37-33(38-29(27)43-20-23-14-8-5-9-15-23)40(30(41)24-16-10-6-11-17-24)31(42)25-18-12-7-13-19-25/h5-19,21-22,26,32H,4,20H2,1-3H3/t22-,26-,32-,34-/m1/s1
InChIKeyZUFBOPQHZFHNNB-YBQKWDGTSA-N
MW593.66 g/mol
LogP6.56
Rot. Bonds8

About N-benzoyl-N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-6-phenylmethoxypurin-2-yl]benzamide

N-benzoyl-N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-6-phenylmethoxypurin-2-yl]benzamide (PubChem CID 90323865) has the molecular formula C34H32FN5O4 and a molecular weight of 593.66 g/mol. Its IUPAC name is N-benzoyl-N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-6-phenylmethoxypurin-2-yl]benzamide.

Molecular Properties

Compound NameN-benzoyl-N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-6-phenylmethoxypurin-2-yl]benzamide
PubChem CID90323865
Molecular FormulaC34H32FN5O4
Molecular Weight593.66 g/mol
Exact Mass593.24
IUPAC NameN-benzoyl-N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-6-phenylmethoxypurin-2-yl]benzamide
SMILESCC[C@H]1O[C@@H](n2cnc3c(OCc4ccccc4)nc(N(C(=O)c4ccccc4)C(=O)c4ccccc4)nc32)[C@](C)(F)[C@@H]1C
InChIInChI=1S/C34H32FN5O4/c1-4-26-22(2)34(3,35)32(44-26)39-21-36-27-28(39)37-33(38-29(27)43-20-23-14-8-5-9-15-23)40(30(41)24-16-10-6-11-17-24)31(42)25-18-12-7-13-19-25/h5-19,21-22,26,32H,4,20H2,1-3H3/t22-,26-,32-,34-/m1/s1
InChIKeyZUFBOPQHZFHNNB-YBQKWDGTSA-N
XLogP6.56
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.66
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzoyl-N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-6-phenylmethoxypurin-2-yl]benzamide?
The IUPAC name of N-benzoyl-N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-6-phenylmethoxypurin-2-yl]benzamide (CID 90323865) is N-benzoyl-N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-6-phenylmethoxypurin-2-yl]benzamide.
What is the SMILES notation for N-benzoyl-N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-6-phenylmethoxypurin-2-yl]benzamide?
The canonical SMILES for N-benzoyl-N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-6-phenylmethoxypurin-2-yl]benzamide is CC[C@H]1O[C@@H](n2cnc3c(OCc4ccccc4)nc(N(C(=O)c4ccccc4)C(=O)c4ccccc4)nc32)[C@](C)(F)[C@@H]1C.
What is the InChIKey of N-benzoyl-N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-6-phenylmethoxypurin-2-yl]benzamide?
The InChIKey is ZUFBOPQHZFHNNB-YBQKWDGTSA-N. The full InChI is InChI=1S/C34H32FN5O4/c1-4-26-22(2)34(3,35)32(44-26)39-21-36-27-28(39)37-33(38-29(27)43-20-23-14-8-5-9-15-23)40(30(41)24-16-10-6-11-17-24)31(42)25-18-12-7-13-19-25/h5-19,21-22,26,32H,4,20H2,1-3H3/t22-,26-,32-,34-/m1/s1.
What are the key properties of N-benzoyl-N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-6-phenylmethoxypurin-2-yl]benzamide?
N-benzoyl-N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-6-phenylmethoxypurin-2-yl]benzamide has a molecular weight of 593.66 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzoyl-N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-6-phenylmethoxypurin-2-yl]benzamide is sourced from PubChem (CID 90323865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).