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CAS 140712-83-0 (N4-BENZOYL)-5′-O-[(N,N-DIISOPROPYLAMINO)-(2-CYANOETHOXY)PHOSPHINYL]-3′-O-(4,4′-DIMETHOXYTRITYL)-2′-DEOXYCYTIDINE molecular structure lightbox
CAS RN: 140712-83-0

(N4-BENZOYL)-5′-O-[(N,N-DIISOPROPYLAMINO)-(2-CYANOETHOXY)PHOSPHINYL]-3′-O-(4,4′-DIMETHOXYTRITYL)-2′-DEOXYCYTIDINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260612 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS140712-83-0
  • Purity/Analytical Methods: >99.0%
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140712-83-0 / N-[1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

Standard CAS: 140712-83-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
140712-83-0
Multi CAS
No
Molecular Formula
C46H52N5O8P
Molecular Weight
833.900000
Exact Mass
833.355351
SMILES
CC(C)N(C(C)C)P(OCCC#N)OC[C@@H]1[C@H](C[C@@H](O1)N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)OC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC
InChI
InChI=1S/C46H52N5O8P/c1-32(2)51(33(3)4)60(56-29-13-27-47)57-31-41-40(30-43(58-41)50-28-26-42(49-45(50)53)48-44(52)34-14-9-7-10-15-34)59-46(35-16-11-8-12-17-35,36-18-22-38(54-5)23-19-36)37-20-24-39(55-6)25-21-37/h7-12,14-26,28,32-33,40-41,43H,13,29-31H2,1-6H3,(H,48,49,52,53)/t40-,41+,43+,60?/m0/s1
InChIKey
OXUQZHDIUOKQGM-SALLYJDFSA-N

Computed Properties

Structural Parameters

Heavy atom count
60
Aromatic heavy atom count
30
Fraction Csp3
0.35
Rotatable bonds
19
H-bond acceptors
12
H-bond donors
1
Molar refractivity
229.77
TPSA
146.4

LogP / Solubility

WLOGP
8.47
MLOGP
7.53
XLogP3
7.3
Consensus LogP
7.77
Log S (ESOL)
-9.46
Class (ESOL)
Insoluble
Log S (Ali)
-12.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.39
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)
-1.79

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
7.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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