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CAS 144822-63-9 5-O-(4,4′-Dimethoxytrityl)-2′-fluoro-b-D-arabinofuranosyl-2′-deoxyuridine molecular structure lightbox
CAS RN: 144822-63-9

5-O-(4,4′-Dimethoxytrityl)-2′-fluoro-b-D-arabinofuranosyl-2′-deoxyuridine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251005 25mg / 100mg Out of stock 15 business days Inquiry
  • Product code: LINO929052
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144822-63-9 / 1-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione

Standard CAS: 144822-63-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
144822-63-9
Multi CAS
No
Molecular Formula
C30H29FN2O7
Molecular Weight
548.600000
Exact Mass
548.195879
SMILES
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@H]4[C@H]([C@@H]([C@@H](O4)N5C=CC(=O)NC5=O)F)O
InChI
InChI=1S/C30H29FN2O7/c1-37-22-12-8-20(9-13-22)30(19-6-4-3-5-7-19,21-10-14-23(38-2)15-11-21)39-18-24-27(35)26(31)28(40-24)33-17-16-25(34)32-29(33)36/h3-17,24,26-28,35H,18H2,1-2H3,(H,32,34,36)/t24-,26+,27-,28-/m1/s1
InChIKey
CSSFZSSZXOCCJB-KCPYNUOSSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
24
Fraction Csp3
0.27
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
2
Molar refractivity
144.4
TPSA
112.01

LogP / Solubility

WLOGP
3.16
MLOGP
2.82
XLogP3
3.6
Consensus LogP
3.19
Log S (ESOL)
-5.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.93
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.82

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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