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CAS 1796539-92-8 Tenofovirdisoproxil Impurity molecular structure lightbox
CAS RN: 1796539-92-8

Tenofovirdisoproxil Impurity

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251218 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1796539-92-8
  • Purity/Analytical Methods: >99.0%
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1796539-92-8 / [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-ethoxyphosphoryl]oxymethyl propan-2-yl carbonate

Standard CAS: 1796539-92-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1796539-92-8
Multi CAS
No
Molecular Formula
C16H26N5O7P
Molecular Weight
431.380000
Exact Mass
431.156985
SMILES
CCOP(=O)(CO[C@H](C)CN1C=NC2=C(N=CN=C21)N)OCOC(=O)OC(C)C
InChI
InChI=1S/C16H26N5O7P/c1-5-26-29(23,27-9-24-16(22)28-11(2)3)10-25-12(4)6-21-8-20-13-14(17)18-7-19-15(13)21/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,17,18,19)/t12-,29?/m1/s1
InChIKey
JBEJTHIFJKPVQX-ICTCQJIBSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
9
Fraction Csp3
0.62
Rotatable bonds
11
H-bond acceptors
12
H-bond donors
1
Molar refractivity
103.04
TPSA
149.91

LogP / Solubility

WLOGP
2.54
MLOGP
2.26
XLogP3
0.8
Consensus LogP
1.87
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.89
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.55

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
3.5

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