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CAS 206055-82-5 DMT-LOCMEC(BZ)AMIDITE 0.25G 89 SINGLE molecular structure lightbox
CAS RN: 206055-82-5

DMT-LOCMEC(BZ)AMIDITE 0.25G 89 SINGLE

  • Product code: SSC-097150
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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: ≥97%
  • 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 206055-82-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Beijing Inquiry

206055-82-5 / N-[1-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide

Standard CAS: 206055-82-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
206055-82-5
Multi CAS
No
Molecular Formula
C48H54N5O9P
Molecular Weight
875.900000
Exact Mass
875.365915
SMILES
CC1=CN(C(=O)N=C1NC(=O)C2=CC=CC=C2)[C@H]3[C@H]4[C@@H]([C@@](O3)(CO4)COC(C5=CC=CC=C5)(C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC)OP(N(C(C)C)C(C)C)OCCC#N
InChI
InChI=1S/C48H54N5O9P/c1-32(2)53(33(3)4)63(60-28-14-27-49)62-42-41-45(52-29-34(5)43(51-46(52)55)50-44(54)35-15-10-8-11-16-35)61-47(42,30-58-41)31-59-48(36-17-12-9-13-18-36,37-19-23-39(56-6)24-20-37)38-21-25-40(57-7)26-22-38/h8-13,15-26,29,32-33,41-42,45H,14,28,30-31H2,1-7H3,(H,50,51,54,55)/t41-,42+,45-,47-,63?/m1/s1
InChIKey
XHILZPWJJJDDDY-HXAWEXODSA-N

Computed Properties

Structural Parameters

Heavy atom count
63
Aromatic heavy atom count
30
Fraction Csp3
0.38
Rotatable bonds
19
H-bond acceptors
13
H-bond donors
1
Molar refractivity
238.57
TPSA
155.63

LogP / Solubility

WLOGP
8.16
MLOGP
7.26
XLogP3
6.3
Consensus LogP
7.24
Log S (ESOL)
-9.51
Class (ESOL)
Insoluble
Log S (Ali)
-12.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.4
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)
-2.27

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
10

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