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CAS 1802226-78-3 PSB-12379 molecular structure lightbox
CAS RN: 1802226-78-3

PSB-12379

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260626 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1802226-78-3
  • Purity/Analytical Methods: >99.0%
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1802226-78-3 / [[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

Standard CAS: 1802226-78-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1802226-78-3
Multi CAS
No
Molecular Formula
C18H23N5O9P2
Molecular Weight
515.400000
Exact Mass
515.097101
SMILES
C1=CC=C(C=C1)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(CP(=O)(O)O)O)O)O
InChI
InChI=1S/C18H23N5O9P2/c24-14-12(7-31-34(29,30)10-33(26,27)28)32-18(15(14)25)23-9-22-13-16(20-8-21-17(13)23)19-6-11-4-2-1-3-5-11/h1-5,8-9,12,14-15,18,24-25H,6-7,10H2,(H,29,30)(H,19,20,21)(H2,26,27,28)/t12-,14-,15-,18-/m1/s1
InChIKey
DMBYYIJBPDWQFF-SCFUHWHPSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
15
Fraction Csp3
0.39
Rotatable bonds
9
H-bond acceptors
11
H-bond donors
6
Molar refractivity
117.7
TPSA
209.38

LogP / Solubility

WLOGP
0.39
MLOGP
0.39
XLogP3
-2.6
Consensus LogP
-0.61
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.42
Class (SILICOS-IT)
Slightly 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)
-5.58

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
5.5

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