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CAS 80860-44-2 2-(((3aR,4R,6R,6aR)-6-(6-aMino-9H-purin-9-yl)-2,2-diMethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)Methyl)isoindoline-1,3-dione molecular structure lightbox
CAS RN: 80860-44-2

2-(((3aR,4R,6R,6aR)-6-(6-aMino-9H-purin-9-yl)-2,2-diMethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)Methyl)isoindoline-1,3-dione

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260228 100mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-189488
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 80860-44-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

80860-44-2 / 2-[[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]isoindole-1,3-dione

Standard CAS: 80860-44-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
80860-44-2
Multi CAS
Yes
Molecular Formula
C21H20N6O5
Molecular Weight
436.400000
Exact Mass
436.149518
InChI
InChI=1S/C21H20N6O5/c1-21(2)31-14-12(7-26-18(28)10-5-3-4-6-11(10)19(26)29)30-20(15(14)32-21)27-9-25-13-16(22)23-8-24-17(13)27/h3-6,8-9,12,14-15,20H,7H2,1-2H3,(H2,22,23,24)
InChIKey
NCKOCYFGFYXGQG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
15
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
1
Molar refractivity
109.28
TPSA
134.69

LogP / Solubility

WLOGP
1.12
MLOGP
1.02
XLogP3
0.5
Consensus LogP
0.88
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.95
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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