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CAS 72209-19-9 (3aS,4S,6R,6aR)-6-(6-Amino-2-chloro-9H-purin-9-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylic acid molecular structure lightbox
CAS RN: 72209-19-9

(3aS,4S,6R,6aR)-6-(6-Amino-2-chloro-9H-purin-9-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251001 5g Out of stock 5-7 business days Inquiry
  • Product code: LINS898314
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72209-19-9 / (3aR,4R,6S,6aS)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid

Standard CAS: 72209-19-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
72209-19-9
Multi CAS
Yes
Molecular Formula
C13H14CLN5O5
Molecular Weight
355.730000
Exact Mass
355.068346
InChI
InChI=1S/C13H14ClN5O5/c1-13(2)23-5-6(24-13)10(22-7(5)11(20)21)19-3-16-4-8(15)17-12(14)18-9(4)19/h3,5-7,10H,1-2H3,(H,20,21)(H2,15,17,18)/t5-,6+,7-,10+/m0/s1
InChIKey
AAIOFNJSAFFWKY-HEZDBXPZSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
9
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
9
H-bond donors
2
Molar refractivity
80.12
TPSA
134.61

LogP / Solubility

WLOGP
0.56
MLOGP
0.52
XLogP3
0.3
Consensus LogP
0.46
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
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)
-4.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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