[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate

CAS No.：

Cat. No.: SC21160

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Product Name :[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate

Cat. No.: :SC21160

Purity / Specification :—

CAS No. :1199809-26-1

MDL No. :—

Molecular Formula :C₂₅H₂₁ClFN₅O₅

LogP :4.20

Molecular Weight :525.92

TPSA :131.0

Category :Building Blocks

HSN Code :—

SMILES Code :C[C@@]1(F)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(Cl)nc(N)nc21

Melting Point :—

InChI Key : :NKAUAYQORRVTFN-NMRNUDPRSA-N

Boiling Point :No data available

Application Note

AI Generated

Generated by AI. Verify before use in regulatory documents.

Lipinski & ADMET Properties

Computational estimate

Lipinski Rule of 5

✗ FAIL

MW ≤ 500 Da✗ 525.9 Da

LogP ≤ 5✓ 4.20

HBD ≤ 5✓ 1

HBA ≤ 10✓ 10

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

36/100

Fragment / low drug-likeness

Predicted LogP

4.20log units

Lipophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS− unlikely

TPSA 131.0Å² · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−

Requires experimental confirmation.

⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.