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CAS 1796545-19-1 Tenofovir impurity E molecular structure lightbox
CAS RN: 1796545-19-1

Tenofovir impurity E

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251130 25mg / 50mg / 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1796545-19-1
  • Purity/Analytical Methods: >99.0%
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1796545-19-1 / [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-ethoxyphosphinic acid

Standard CAS: 1796545-19-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1796545-19-1
Multi CAS
No
Molecular Formula
C11H18N5O4P
Molecular Weight
315.270000
Exact Mass
315.109641
SMILES
CCOP(=O)(CO[C@H](C)CN1C=NC2=C(N=CN=C21)N)O
InChI
InChI=1S/C11H18N5O4P/c1-3-20-21(17,18)7-19-8(2)4-16-6-15-9-10(12)13-5-14-11(9)16/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H2,12,13,14)/t8-/m1/s1
InChIKey
RKTDGEHXFPNCDC-MRVPVSSYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.55
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
2
Molar refractivity
76.6
TPSA
125.38

LogP / Solubility

WLOGP
0.99
MLOGP
0.89
XLogP3
-0.7
Consensus LogP
0.39
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.37
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5

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