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CAS 105931-58-6 5′-O-(4,4′-DIMETHOXYTRITYL)-N6-METHYL-2′-DEOXYADENOSINE, 3′-[(2-CYANOETHYL)-(N,N-DIISOPROPYL)]PHOSPHORAMIDITE molecular structure lightbox
CAS RN: 105931-58-6

5′-O-(4,4′-DIMETHOXYTRITYL)-N6-METHYL-2′-DEOXYADENOSINE, 3′-[(2-CYANOETHYL)-(N,N-DIISOPROPYL)]PHOSPHORAMIDITE

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260325 1g Out of stock 15 business days Inquiry
Batchno.20250325 250mg In stock Shanghai Inquiry
Batchno.20251110 50mg In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS105931-58-6
  • Purity/Analytical Methods: >99.0%
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105931-58-6 / 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

N6-Methyl-dAphosphoramidite | N6-Methyl-dA phosphoramidite | 5'-O-(4,4'-DIMETHOXYTRITYL)-N6-METHYL-2'-DEOXYADENOSINE, 3'-[(2-CYANOETHYL)-(N,N-DIISOPROPYL)]PHOSPHORAMIDITE

Standard CAS: 105931-58-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
105931-58-6
Multi CAS
Yes
Molecular Formula
C41H50N7O6P
Molecular Weight
767.900000
Exact Mass
767.356019
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=C(N=CN=C65)NC
InChI
InChI=1S/C41H50N7O6P/c1-28(2)48(29(3)4)55(52-23-11-22-42)54-35-24-37(47-27-46-38-39(43-5)44-26-45-40(38)47)53-36(35)25-51-41(30-12-9-8-10-13-30,31-14-18-33(49-6)19-15-31)32-16-20-34(50-7)21-17-32/h8-10,12-21,26-29,35-37H,11,23-25H2,1-7H3,(H,43,44,45)/t35-,36+,37+,55?/m0/s1
InChIKey
PTWRBAYAPDVZGR-JNTXQERPSA-N
Synonyms
N6-Methyl-dAphosphoramidite N6-Methyl-dA phosphoramidite 5'-O-(4,4'-DIMETHOXYTRITYL)-N6-METHYL-2'-DEOXYADENOSINE, 3'-[(2-CYANOETHYL)-(N,N-DIISOPROPYL)]PHOSPHORAMIDITE (2R,3S,5R)-2-((Bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-5-(6-(methylamino)-9H-purin-9-yl)tetrahydrofuran-3-yl (2-cyanoethyl) diisopropylphosphoramidite 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

Computed Properties

Structural Parameters

Heavy atom count
55
Aromatic heavy atom count
27
Fraction Csp3
0.41
Rotatable bonds
18
H-bond acceptors
13
H-bond donors
1
Molar refractivity
211.75
TPSA
138.04

LogP / Solubility

WLOGP
7.84
MLOGP
6.97
XLogP3
6.4
Consensus LogP
7.07
Log S (ESOL)
-8.72
Class (ESOL)
Insoluble
Log S (Ali)
-11.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.32
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)
-1.84

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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