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CAS 114745-11-8 5′-O-(4,4′-Dimethoxytrityl)-N6-pivaloyl-2′-deoxyadenosine molecular structure lightbox
CAS RN: 114745-11-8

5′-O-(4,4′-Dimethoxytrityl)-N6-pivaloyl-2′-deoxyadenosine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260525 10mg / 50mg Out of stock 15 business days Inquiry
  • Product code: LINO929099
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114745-11-8 / N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]-2,2-dimethylpropanamide

5'-O-(4,4'-Dimethoxytrityl)-N6-Pivaloyl-2'-deoxyadenosine | N-(9-((2R,4S,5R)-5-((Bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-4-hydroxytetrahydrofuran-2-yl)-9H-purin-6-yl)pivalamide

Standard CAS: 114745-11-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
114745-11-8
Multi CAS
Yes
Molecular Formula
C36H39N5O6
Molecular Weight
637.700000
Exact Mass
637.290034
SMILES
CC(C)(C)C(=O)NC1=C2C(=NC=N1)N(C=N2)C3CC(C(O3)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)O
InChI
InChI=1S/C36H39N5O6/c1-35(2,3)34(43)40-32-31-33(38-21-37-32)41(22-39-31)30-19-28(42)29(47-30)20-46-36(23-9-7-6-8-10-23,24-11-15-26(44-4)16-12-24)25-13-17-27(45-5)18-14-25/h6-18,21-22,28-30,42H,19-20H2,1-5H3,(H,37,38,40,43)
InChIKey
CMTCTNBWFHUXNA-UHFFFAOYSA-N
Synonyms
5'-O-(4,4'-Dimethoxytrityl)-N6-Pivaloyl-2'-deoxyadenosine N-(9-((2R,4S,5R)-5-((Bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-4-hydroxytetrahydrofuran-2-yl)-9H-purin-6-yl)pivalamide

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
27
Fraction Csp3
0.33
Rotatable bonds
10
H-bond acceptors
10
H-bond donors
2
Molar refractivity
176.21
TPSA
129.85

LogP / Solubility

WLOGP
5.49
MLOGP
4.88
XLogP3
4.6
Consensus LogP
4.99
Log S (ESOL)
-7.01
Class (ESOL)
Insoluble
Log S (Ali)
-8.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.56
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.72

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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