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CAS 166403-66-3 TENOFOVIR DIPHOSPHATE molecular structure lightbox
CAS RN: 166403-66-3

TENOFOVIR DIPHOSPHATE

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Batchno.20251120 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS166403-66-3
  • Purity/Analytical Methods: >99.0%
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166403-66-3 / [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

Standard CAS: 166403-66-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
166403-66-3
Multi CAS
No
Molecular Formula
C9H16N5O10P3
Molecular Weight
447.170000
Exact Mass
447.011003
SMILES
C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C9H16N5O10P3/c1-6(2-14-4-13-7-8(10)11-3-12-9(7)14)22-5-25(15,16)23-27(20,21)24-26(17,18)19/h3-4,6H,2,5H2,1H3,(H,15,16)(H,20,21)(H2,10,11,12)(H2,17,18,19)/t6-/m1/s1
InChIKey
IACQCQDWSIQSRP-ZCFIWIBFSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
9
Fraction Csp3
0.44
Rotatable bonds
9
H-bond acceptors
11
H-bond donors
5
Molar refractivity
89.01
TPSA
229.44

LogP / Solubility

WLOGP
0.18
MLOGP
0.19
XLogP3
-3.8
Consensus LogP
-1.14
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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