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CAS 39947-04-1 N6-Benzoyl-2′,3′-isopropylideneadenosine molecular structure lightbox
CAS RN: 39947-04-1

N6-Benzoyl-2′,3′-isopropylideneadenosine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260130 1g / 5g / 10g / 25g / 100g Confirm by inquiry Shanghai 15 business days Inquiry
  • Product code: starshine_CAS39947-04-1
  • Purity/Analytical Methods: >99.0%
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39947-04-1 / N-[9-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide

Standard CAS: 39947-04-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
39947-04-1
Multi CAS
Yes
Molecular Formula
C20H21N5O5
Molecular Weight
411.400000
Exact Mass
411.154269
InChI
InChI=1S/C20H21N5O5/c1-20(2)29-14-12(8-26)28-19(15(14)30-20)25-10-23-13-16(21-9-22-17(13)25)24-18(27)11-6-4-3-5-7-11/h3-7,9-10,12,14-15,19,26H,8H2,1-2H3,(H,21,22,24,27)/t12-,14-,15-,19-/m1/s1
InChIKey
LJKIYWGWKVYJHS-QEPJRFBGSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
15
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
2
Molar refractivity
104.54
TPSA
120.62

LogP / Solubility

WLOGP
1.49
MLOGP
1.34
XLogP3
0.3
Consensus LogP
1.04
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.05
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-4.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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