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CAS 178925-41-2 2-AMINOPURINE CEP molecular structure lightbox
CAS RN: 178925-41-2

2-AMINOPURINE CEP

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260621 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS178925-41-2
  • Purity/Analytical Methods: >99.0%
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178925-41-2 / N'-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-2-yl]-N,N-dimethylmethanimidamide

Standard CAS: 178925-41-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
178925-41-2
Multi CAS
No
Molecular Formula
C43H53N8O6P
Molecular Weight
808.900000
Exact Mass
808.382568
SMILES
CC(C)N(C(C)C)P(OCCC#N)O[C@H]1C[C@@H](O[C@@H]1COC(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC)N5C=NC6=CN=C(N=C65)N=CN(C)C
InChI
InChI=1S/C43H53N8O6P/c1-30(2)51(31(3)4)58(55-24-12-23-44)57-38-25-40(50-29-46-37-26-45-42(48-41(37)50)47-28-49(5)6)56-39(38)27-54-43(32-13-10-9-11-14-32,33-15-19-35(52-7)20-16-33)34-17-21-36(53-8)22-18-34/h9-11,13-22,26,28-31,38-40H,12,24-25,27H2,1-8H3/t38-,39+,40+,58?/m0/s1
InChIKey
HSPIPLWEGKTHNG-YWGGCHKGSA-N

Computed Properties

Structural Parameters

Heavy atom count
58
Aromatic heavy atom count
27
Fraction Csp3
0.42
Rotatable bonds
19
H-bond acceptors
13
Molar refractivity
224.04
TPSA
141.61

LogP / Solubility

WLOGP
8.02
MLOGP
7.13
XLogP3
6
Consensus LogP
7.05
Log S (ESOL)
-9
Class (ESOL)
Insoluble
Log S (Ali)
-11.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.86
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.96

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
7.5

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