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CAS 1422284-15-8 Mono-POC Isopropyl Tenofovir molecular structure lightbox
CAS RN: 1422284-15-8

Mono-POC Isopropyl Tenofovir

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250807 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1422284-15-8
  • Purity/Analytical Methods: >99.0%
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1422284-15-8 / [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-propan-2-yloxyphosphoryl]oxymethyl propan-2-yl carbonate;(E)-but-2-enedioic acid

Standard CAS: 1422284-15-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1422284-15-8
Multi CAS
No
Molecular Formula
C21H32N5O11P
Molecular Weight
561.500000
Exact Mass
561.183594
SMILES
C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(OCOC(=O)OC(C)C)OC(C)C.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/C17H28N5O7P.C4H4O4/c1-11(2)28-17(23)25-9-27-30(24,29-12(3)4)10-26-13(5)6-22-8-21-14-15(18)19-7-20-16(14)22;5-3(6)1-2-4(7)8/h7-8,11-13H,6,9-10H2,1-5H3,(H2,18,19,20);1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-,30?;/m1./s1
InChIKey
KUKFSJJPWCVOBK-NOCXICHJSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
9
Fraction Csp3
0.52
Rotatable bonds
13
H-bond acceptors
14
H-bond donors
3
Molar refractivity
132.04
TPSA
224.51

LogP / Solubility

WLOGP
2.64
MLOGP
2.36
XLogP3
2.64
Consensus LogP
2.55
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.06
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.27

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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