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CAS 1173797-55-1 Ethynyl 2-deoxy-5-O-DMT-ribosyl 3-CE phosphoramidite molecular structure lightbox
CAS RN: 1173797-55-1

Ethynyl 2-deoxy-5-O-DMT-ribosyl 3-CE phosphoramidite

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250115 100μg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1173797-55-1
  • Purity/Analytical Methods: >99.0%
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1173797-55-1 / 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-ethynyloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

Ethynyl 2-deoxy-5-O-DMT-ribosyl 3-CE phosphoramidite | PE159680 | (2R,3S,5R)-2-((Bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-5-ethynyltetrahydrofuran-3-yl (2-cyanoethyl) diisopropylphosphoramidite

Standard CAS: 1173797-55-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1173797-55-1
Multi CAS
No
Molecular Formula
C37H45N2O6P
Molecular Weight
644.700000
Exact Mass
644.301524
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)C#C
InChI
InChI=1S/C37H45N2O6P/c1-8-32-25-35(45-46(43-24-12-23-38)39(27(2)3)28(4)5)36(44-32)26-42-37(29-13-10-9-11-14-29,30-15-19-33(40-6)20-16-30)31-17-21-34(41-7)22-18-31/h1,9-11,13-22,27-28,32,35-36H,12,24-26H2,2-7H3/t32-,35-,36+,46?/m0/s1
InChIKey
SGSVNADNKJQVBP-OFEIKZNSSA-N
Synonyms
Ethynyl 2-deoxy-5-O-DMT-ribosyl 3-CE phosphoramidite PE159680 (2R,3S,5R)-2-((Bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-5-ethynyltetrahydrofuran-3-yl (2-cyanoethyl) diisopropylphosphoramidite

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
18
Fraction Csp3
0.43
Rotatable bonds
16
H-bond acceptors
8
Molar refractivity
180.46
TPSA
82.41

LogP / Solubility

WLOGP
7.46
MLOGP
6.62
XLogP3
6.3
Consensus LogP
6.79
Log S (ESOL)
-7.77
Class (ESOL)
Insoluble
Log S (Ali)
-10.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.97
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)
-1.35

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
6.5

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