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CAS 110894-23-0 3-(4,4′-DIMETHOXYTRITYL)PROPANDIOL-1-N,N-DIISOPROPYL (BETA-CYANOETHYL) PHOSPHORAMIDITE molecular structure lightbox
CAS RN: 110894-23-0

3-(4,4′-DIMETHOXYTRITYL)PROPANDIOL-1-N,N-DIISOPROPYL (BETA-CYANOETHYL) PHOSPHORAMIDITE

  • Product code: SSC-011823
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 110894-23-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

110894-23-0 / 3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

Spacer Phosphoramidite C3 | PTT9YJ9MTP | 3-(4,4'-DIMETHOXYTRITYL)PROPANDIOL-1-N,N-DIISOPROPYL (BETA-CYANOETHYL) PHOSPHORAMIDITE

Standard CAS: 110894-23-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
110894-23-0
Multi CAS
No
Molecular Formula
C33H43N2O5P
Molecular Weight
578.700000
Exact Mass
578.290959
SMILES
CC(C)N(C(C)C)P(OCCCOC(C1=CC=CC=C1)(C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC)OCCC#N
InChI
InChI=1S/C33H43N2O5P/c1-26(2)35(27(3)4)41(39-24-10-22-34)40-25-11-23-38-33(28-12-8-7-9-13-28,29-14-18-31(36-5)19-15-29)30-16-20-32(37-6)21-17-30/h7-9,12-21,26-27H,10-11,23-25H2,1-6H3
InChIKey
IMRNWKAKFIGPOS-UHFFFAOYSA-N
Synonyms
Spacer Phosphoramidite C3 PTT9YJ9MTP 3-(4,4'-DIMETHOXYTRITYL)PROPANDIOL-1-N,N-DIISOPROPYL (BETA-CYANOETHYL) PHOSPHORAMIDITE UNII-PTT9YJ9MTP MFCD06804591

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
18
Fraction Csp3
0.42
Rotatable bonds
17
H-bond acceptors
7
Molar refractivity
164.05
TPSA
73.18

LogP / Solubility

WLOGP
7.69
MLOGP
6.82
XLogP3
6.4
Consensus LogP
6.97
Log S (ESOL)
-7.48
Class (ESOL)
Insoluble
Log S (Ali)
-9.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.85
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.79

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
4.5

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