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CAS 166092-91-7 8-AMINO-DG CEP molecular structure lightbox
CAS RN: 166092-91-7

8-AMINO-DG CEP

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260522 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS166092-91-7
  • Purity/Analytical Methods: >99.0%
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166092-91-7 / N'-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-8-yl]-N,N-dimethylmethanimidamide

Standard CAS: 166092-91-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
166092-91-7
Multi CAS
No
Molecular Formula
C46H59N10O7P
Molecular Weight
895.000000
Exact Mass
894.430581
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)N5C6=C(C(=O)NC(=N6)/N=C/N(C)C)N=C5/N=C/N(C)C
InChI
InChI=1S/C46H59N10O7P/c1-31(2)56(32(3)4)64(61-26-14-25-47)63-38-27-40(55-42-41(50-45(55)49-30-54(7)8)43(57)52-44(51-42)48-29-53(5)6)62-39(38)28-60-46(33-15-12-11-13-16-33,34-17-21-36(58-9)22-18-34)35-19-23-37(59-10)24-20-35/h11-13,15-24,29-32,38-40H,14,26-28H2,1-10H3,(H,51,52,57)/b48-29+,49-30+/t38-,39+,40+,64?/m0/s1
InChIKey
VKKYAKIMORVUDY-DQRQSMDHSA-N

Computed Properties

Structural Parameters

Heavy atom count
64
Aromatic heavy atom count
27
Fraction Csp3
0.43
Rotatable bonds
21
H-bond acceptors
14
H-bond donors
1
Molar refractivity
248.7
TPSA
177.18

LogP / Solubility

WLOGP
7.54
MLOGP
6.72
XLogP3
5.5
Consensus LogP
6.59
Log S (ESOL)
-9.06
Class (ESOL)
Insoluble
Log S (Ali)
-12.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.25
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)
-2.83

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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