[email protected]
CAS 206752-42-3 N6-Benzoyl-2′-deoxyadenosine Hydrate molecular structure lightbox
CAS RN: 206752-42-3

N6-Benzoyl-2′-deoxyadenosine Hydrate

  • Product code: SSC-097374
GET A QUOTE
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
Request Bulk Quote

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 206752-42-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

206752-42-3 / N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;hydrate

Standard CAS: 206752-42-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
206752-42-3
Multi CAS
No
Molecular Formula
C17H19N5O5
Molecular Weight
373.400000
Exact Mass
373.138619
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)NC(=O)C4=CC=CC=C4)CO)O.O
InChI
InChI=1S/C17H17N5O4.H2O/c23-7-12-11(24)6-13(26-12)22-9-20-14-15(18-8-19-16(14)22)21-17(25)10-4-2-1-3-5-10;/h1-5,8-9,11-13,23-24H,6-7H2,(H,18,19,21,25);1H2/t11-,12+,13+;/m0./s1
InChIKey
WRMYMWRRSSDKIJ-LUHWTZLKSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
3
Molar refractivity
94.95
TPSA
153.89

LogP / Solubility

WLOGP
-0.11
MLOGP
-0.07
XLogP3
-0.11
Consensus LogP
-0.1
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
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)
-5.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

Customers Also Viewed

Get In Touch

Contact Us