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CAS 161109-77-9 (2R,3R,4S,5R)-2-(Acetoxymethyl)-5-(6-amino-2-fluoro-9H-purin-9-yl)tetrahydrofuran-3,4-diyl diacetate molecular structure lightbox
CAS RN: 161109-77-9

(2R,3R,4S,5R)-2-(Acetoxymethyl)-5-(6-amino-2-fluoro-9H-purin-9-yl)tetrahydrofuran-3,4-diyl diacetate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260512 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: LINR890537
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161109-77-9 / [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl acetate

Standard CAS: 161109-77-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
161109-77-9
Multi CAS
No
Molecular Formula
C16H18FN5O7
Molecular Weight
411.340000
Exact Mass
411.119026
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)F)N)OC(=O)C)OC(=O)C
InChI
InChI=1S/C16H18FN5O7/c1-6(23)26-4-9-11(27-7(2)24)12(28-8(3)25)15(29-9)22-5-19-10-13(18)20-16(17)21-14(10)22/h5,9,11-12,15H,4H2,1-3H3,(H2,18,20,21)/t9-,11-,12+,15-/m1/s1
InChIKey
LDICZLRLPNWOIS-ADGXKJENSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
12
H-bond donors
1
Molar refractivity
91.34
TPSA
157.75

LogP / Solubility

WLOGP
-0.13
MLOGP
-0.09
XLogP3
-0.3
Consensus LogP
-0.17
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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