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CAS 491611-55-3 2,2-DIMETHYL-PROPIONIC ACID 3-(2-CHLORO-6-METHYLAMINOPURIN-9-YL)-2-(2,2-DIMETHYL-PROPIONYLOXYMETHYL)-PROPYL ESTER molecular structure lightbox
CAS RN: 491611-55-3

2,2-DIMETHYL-PROPIONIC ACID 3-(2-CHLORO-6-METHYLAMINOPURIN-9-YL)-2-(2,2-DIMETHYL-PROPIONYLOXYMETHYL)-PROPYL ESTER

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251214 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS491611-55-3
  • Purity/Analytical Methods: >99.0%
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491611-55-3 / [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-(2,2-dimethylpropanoyloxy)propyl] 2,2-dimethylpropanoate

Standard CAS: 491611-55-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
491611-55-3
Multi CAS
Yes
Molecular Formula
C20H30CLN5O4
Molecular Weight
439.900000
Exact Mass
439.198632
InChI
InChI=1S/C20H30ClN5O4/c1-19(2,3)16(27)29-9-12(10-30-17(28)20(4,5)6)8-26-11-23-13-14(22-7)24-18(21)25-15(13)26/h11-12H,8-10H2,1-7H3,(H,22,24,25)
InChIKey
NASABYJQIYJDID-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
9
Fraction Csp3
0.65
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
1
Molar refractivity
114.2
TPSA
108.23

LogP / Solubility

WLOGP
3.32
MLOGP
2.95
XLogP3
4.1
Consensus LogP
3.46
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.11
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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