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CAS 1027734-01-5 5′-O-DMT-N6-Acetyl-2′-deoxyadenosine 3′-CE phosphoramidite molecular structure lightbox
CAS RN: 1027734-01-5

5′-O-DMT-N6-Acetyl-2′-deoxyadenosine 3′-CE phosphoramidite

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Batchno.20250709 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1027734-01-5
  • Purity/Analytical Methods: >99.0%
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1027734-01-5 / N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]purin-6-yl]acetamide

Ac-dA Phosphoramidite | (2R,3S,5R)-5-(6-Acetamido-9H-purin-9-yl)-2-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)tetrahydrofuran-3-yl (2-cyanoethyl) diisopropylphosphoramidite | N6-Acetyl-2'-deoxy-5'-O-DMT-adenosine 3'-CE phosphoramidite

Standard CAS: 1027734-01-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1027734-01-5
Multi CAS
Yes
Molecular Formula
C42H50N7O7P
Molecular Weight
795.900000
Exact Mass
795.350934
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(=O)C
InChI
InChI=1S/C42H50N7O7P/c1-28(2)49(29(3)4)57(54-23-11-22-43)56-36-24-38(48-27-46-39-40(47-30(5)50)44-26-45-41(39)48)55-37(36)25-53-42(31-12-9-8-10-13-31,32-14-18-34(51-6)19-15-32)33-16-20-35(52-7)21-17-33/h8-10,12-21,26-29,36-38H,11,23-25H2,1-7H3,(H,44,45,47,50)/t36-,37+,38+,57?/m0/s1
InChIKey
DMHOKHJJIFMQTO-CLOUSOCSSA-N
Synonyms
Ac-dA Phosphoramidite (2R,3S,5R)-5-(6-Acetamido-9H-purin-9-yl)-2-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)tetrahydrofuran-3-yl (2-cyanoethyl) diisopropylphosphoramidite N6-Acetyl-2'-deoxy-5'-O-DMT-adenosine 3'-CE phosphoramidite orb1692017 AKOS030627007

Computed Properties

Structural Parameters

Heavy atom count
57
Aromatic heavy atom count
27
Fraction Csp3
0.4
Rotatable bonds
18
H-bond acceptors
13
H-bond donors
1
Molar refractivity
216.5
TPSA
155.11

LogP / Solubility

WLOGP
7.76
MLOGP
6.9
XLogP3
5.2
Consensus LogP
6.62
Log S (ESOL)
-8.83
Class (ESOL)
Insoluble
Log S (Ali)
-11.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.43
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)
-2.07

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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