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CAS 1404463-12-2 2′-Fluoro-2′-deoxy-ara-C-3′-phosphoramidite molecular structure lightbox
CAS RN: 1404463-12-2

2′-Fluoro-2′-deoxy-ara-C-3′-phosphoramidite

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250127 100mg / 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1404463-12-2
  • Purity/Analytical Methods: >99.0%
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1404463-12-2 / N-[1-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

Standard CAS: 1404463-12-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1404463-12-2
Multi CAS
No
Molecular Formula
C46H51FN5O8P
Molecular Weight
851.900000
Exact Mass
851.345929
SMILES
CC(C)N(C(C)C)P(OCCC#N)O[C@@H]1[C@H](O[C@H]([C@H]1F)N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC
InChI
InChI=1S/C46H51FN5O8P/c1-31(2)52(32(3)4)61(58-29-13-27-48)60-42-39(59-44(41(42)47)51-28-26-40(50-45(51)54)49-43(53)33-14-9-7-10-15-33)30-57-46(34-16-11-8-12-17-34,35-18-22-37(55-5)23-19-35)36-20-24-38(56-6)25-21-36/h7-12,14-26,28,31-32,39,41-42,44H,13,29-30H2,1-6H3,(H,49,50,53,54)/t39-,41+,42-,44-,61?/m1/s1
InChIKey
CKKJPMGSTGVCJJ-OEJVQKCDSA-N

Computed Properties

Structural Parameters

Heavy atom count
61
Aromatic heavy atom count
30
Fraction Csp3
0.35
Rotatable bonds
19
H-bond acceptors
12
H-bond donors
1
Molar refractivity
230.05
TPSA
146.4

LogP / Solubility

WLOGP
8.42
MLOGP
7.49
XLogP3
6.8
Consensus LogP
7.57
Log S (ESOL)
-9.54
Class (ESOL)
Insoluble
Log S (Ali)
-12.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.46
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)
-1.94

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
8

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