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CAS 2053424-82-9 isopropyl ((S)-((((R)-1-(6-amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)(phenoxy)phosphoryl)-D-alaninate molecular structure lightbox
CAS RN: 2053424-82-9

isopropyl ((S)-((((R)-1-(6-amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)(phenoxy)phosphoryl)-D-alaninate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260121 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2053424-82-9
  • Purity/Analytical Methods: >99.0%
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2053424-82-9 / propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate

Standard CAS: 2053424-82-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2053424-82-9
Multi CAS
No
Molecular Formula
C21H29N6O5P
Molecular Weight
476.500000
Exact Mass
476.193705
SMILES
C[C@H](CN1C=NC2=C(N=CN=C21)N)OC[P@@](=O)(N[C@H](C)C(=O)OC(C)C)OC3=CC=CC=C3
InChI
InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)/t15-,16-,33+/m1/s1
InChIKey
LDEKQSIMHVQZJK-CLHSSPKMSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
15
Fraction Csp3
0.43
Rotatable bonds
11
H-bond acceptors
10
H-bond donors
2
Molar refractivity
123.65
TPSA
143.48

LogP / Solubility

WLOGP
2.97
MLOGP
2.65
XLogP3
1.9
Consensus LogP
2.51
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.54
Class (SILICOS-IT)
Insoluble

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)
-3.52

Drug-likeness / Medicinal Chemistry

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

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