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CAS 81794-13-0 2′-O-tert-Butyldimethylsilyl-5′-O-DMT-adenosine molecular structure lightbox
CAS RN: 81794-13-0

2′-O-tert-Butyldimethylsilyl-5′-O-DMT-adenosine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250223 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS81794-13-0
  • Purity/Analytical Methods: >99.0%
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81794-13-0 / (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-ol

Standard CAS: 81794-13-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
81794-13-0
Multi CAS
Yes
Molecular Formula
C37H45N5O6Si
Molecular Weight
683.900000
Exact Mass
683.313911
InChI
InChI=1S/C37H45N5O6Si/c1-36(2,3)49(6,7)48-32-31(43)29(47-35(32)42-23-41-30-33(38)39-22-40-34(30)42)21-46-37(24-11-9-8-10-12-24,25-13-17-27(44-4)18-14-25)26-15-19-28(45-5)20-16-26/h8-20,22-23,29,31-32,35,43H,21H2,1-7H3,(H2,38,39,40)/t29-,31-,32-,35-/m1/s1
InChIKey
WBXYUFMFVHCXRR-QSYCCZFCSA-N

Computed Properties

Structural Parameters

Heavy atom count
49
Aromatic heavy atom count
27
Fraction Csp3
0.38
Rotatable bonds
11
H-bond acceptors
11
H-bond donors
2
Molar refractivity
189.99
TPSA
136

LogP / Solubility

WLOGP
6.08
MLOGP
5.41
XLogP3
6.08
Consensus LogP
5.86
Log S (ESOL)
-7.59
Class (ESOL)
Insoluble
Log S (Ali)
-9.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.47
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)
-2.57

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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