Bis(propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate);sulfuric acid

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Cat. No.: SC21166

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Product Name :Bis(propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate);sulfuric acid

Cat. No.: :SC21166

Purity / Specification :—

CAS No. :2241337-84-6

MDL No. :MFCD3355194

Molecular Formula :C₂₃H₃₃FN₇O₁₁PS

LogP :1.53

Molecular Weight :665.59

TPSA :453.0

Category :Building Blocks

HSN Code :—

SMILES Code :CCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(NC)nc(N)nc32)[C@](C)(F)C1O)Oc1ccccc1.O=S(=O)(O)O

Melting Point :—

InChI Key : :JLARKWBQFBPXNU-ZOLBKXSPSA-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✗ 665.6 Da

LogP ≤ 5✓ 1.53

HBD ≤ 5✗ 10

HBA ≤ 10✗ 32

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

26/100

Fragment / low drug-likeness

Predicted LogP

1.53log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS− unlikely

TPSA 453.0Å² · 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.