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CAS 194034-71-4 5′-AMINO-DT CEP molecular structure lightbox
CAS RN: 194034-71-4

5′-AMINO-DT CEP

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251203 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS194034-71-4
  • Purity/Analytical Methods: >99.0%
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194034-71-4 / 3-[[(2R,3S,5R)-2-[[[bis(4-methoxyphenyl)-phenylmethyl]amino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

Standard CAS: 194034-71-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
194034-71-4
Multi CAS
No
Molecular Formula
C40H50N5O7P
Molecular Weight
743.800000
Exact Mass
743.344786
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CNC(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/C40H50N5O7P/c1-27(2)45(28(3)4)53(50-23-11-22-41)52-35-24-37(44-26-29(5)38(46)43-39(44)47)51-36(35)25-42-40(30-12-9-8-10-13-30,31-14-18-33(48-6)19-15-31)32-16-20-34(49-7)21-17-32/h8-10,12-21,26-28,35-37,42H,11,23-25H2,1-7H3,(H,43,46,47)/t35-,36+,37+,53?/m0/s1
InChIKey
ODOUQSWXVSARQL-CEXSRUIHSA-N

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
24
Fraction Csp3
0.42
Rotatable bonds
17
H-bond acceptors
11
H-bond donors
2
Molar refractivity
204.99
TPSA
140.07

LogP / Solubility

WLOGP
6.39
MLOGP
5.69
XLogP3
5.4
Consensus LogP
5.83
Log S (ESOL)
-7.69
Class (ESOL)
Insoluble
Log S (Ali)
-10.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.84
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)
-2.72

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

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