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CAS 110522-84-4 DMT-DCYTIDINE (N6-BENZOYL) CYANOETHYL PHOSPHORAMIDITE) molecular structure lightbox
CAS RN: 110522-84-4

DMT-DCYTIDINE (N6-BENZOYL) CYANOETHYL PHOSPHORAMIDITE)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250410 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS110522-84-4
  • Purity/Analytical Methods: >99.0%
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110522-84-4 / N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide

Standard CAS: 110522-84-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
110522-84-4
Multi CAS
Yes
Molecular Formula
C43H54N5O8P
Molecular Weight
799.900000
Exact Mass
799.371001
SMILES
CC(C)C(=O)NC1=NC(=O)N(C=C1)[C@H]2C[C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)OP(N(C(C)C)C(C)C)OCCC#N
InChI
InChI=1S/C43H54N5O8P/c1-29(2)41(49)45-39-23-25-47(42(50)46-39)40-27-37(56-57(54-26-12-24-44)48(30(3)4)31(5)6)38(55-40)28-53-43(32-13-10-9-11-14-32,33-15-19-35(51-7)20-16-33)34-17-21-36(52-8)22-18-34/h9-11,13-23,25,29-31,37-38,40H,12,26-28H2,1-8H3,(H,45,46,49,50)/t37-,38+,40+,57?/m0/s1
InChIKey
TXZRTLKYXTXDQF-PBRWWWDFSA-N

Computed Properties

Structural Parameters

Heavy atom count
57
Aromatic heavy atom count
24
Fraction Csp3
0.44
Rotatable bonds
19
H-bond acceptors
12
H-bond donors
1
Molar refractivity
218.84
TPSA
146.4

LogP / Solubility

WLOGP
7.81
MLOGP
6.95
XLogP3
6.2
Consensus LogP
6.99
Log S (ESOL)
-8.78
Class (ESOL)
Insoluble
Log S (Ali)
-11.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.62
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)
-2.05

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

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 2 of 2 companies. For more detailed information, please visit ECHA C&L website.

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