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CAS 58463-04-0 N6-Dibenzoyladenosine 2′,3′-Dibenzoate molecular structure lightbox
CAS RN: 58463-04-0

N6-Dibenzoyladenosine 2′,3′-Dibenzoate

  • Product code: SSC-166695
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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 58463-04-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

58463-04-0 / [4-benzoyloxy-5-[6-(dibenzoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] benzoate

Standard CAS: 58463-04-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
58463-04-0
Multi CAS
Yes
Molecular Formula
C38H29N5O8
Molecular Weight
683.700000
Exact Mass
683.201613
InChI
InChI=1S/C38H29N5O8/c44-21-28-30(50-37(47)26-17-9-3-10-18-26)31(51-38(48)27-19-11-4-12-20-27)36(49-28)42-23-41-29-32(42)39-22-40-33(29)43(34(45)24-13-5-1-6-14-24)35(46)25-15-7-2-8-16-25/h1-20,22-23,28,30-31,36,44H,21H2
InChIKey
GNYQOUZNLMTKQG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
33
Fraction Csp3
0.13
Rotatable bonds
9
H-bond acceptors
12
H-bond donors
1
Molar refractivity
181.63
TPSA
163.04

LogP / Solubility

WLOGP
4.65
MLOGP
4.15
XLogP3
5.1
Consensus LogP
4.63
Log S (ESOL)
-6.9
Class (ESOL)
Insoluble
Log S (Ali)
-8.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.05
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.59

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

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