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CAS 152918-26-8 N6-(4-Aminobenzyl)-N-methylcarboxamidoadenosine molecular structure lightbox
CAS RN: 152918-26-8

N6-(4-Aminobenzyl)-N-methylcarboxamidoadenosine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260122 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS152918-26-8
  • Purity/Analytical Methods: >99.0%
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152918-26-8 / (2S,3S,4R,5R)-5-[6-[(4-aminophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

Standard CAS: 152918-26-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
152918-26-8
Multi CAS
No
Molecular Formula
C18H21N7O4
Molecular Weight
399.400000
Exact Mass
399.165502
SMILES
CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NCC4=CC=C(C=C4)N)O)O
InChI
InChI=1S/C18H21N7O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-2-4-10(19)5-3-9/h2-5,7-8,12-14,18,26-27H,6,19H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
InChIKey
LDYMCRRFCMRFKB-MOROJQBDSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
15
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
10
H-bond donors
5
Molar refractivity
103.49
TPSA
160.44

LogP / Solubility

WLOGP
-0.61
MLOGP
-0.52
XLogP3
-0.4
Consensus LogP
-0.51
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
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)
-5.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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