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CAS 313348-27-5 REGADENOSON molecular structure lightbox
CAS RN: 313348-27-5

REGADENOSON

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  • Product code: starshine_CAS313348-27-5
  • Purity/Analytical Methods: >99.0%
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313348-27-5 / 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide

Standard CAS: 313348-27-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
313348-27-5
Multi CAS
Yes
Molecular Formula
C15H18N8O5
Molecular Weight
390.350000
Exact Mass
390.140016
InChI
InChI=1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)/t7-,9-,10-,14-/m1/s1
InChIKey
LZPZPHGJDAGEJZ-AKAIJSEGSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
14
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
12
H-bond donors
5
Molar refractivity
93.26
TPSA
186.46

LogP / Solubility

WLOGP
-2.43
MLOGP
-2.12
XLogP3
-1.5
Consensus LogP
-2.02
Log S (ESOL)
-0.83
Class (ESOL)
Very soluble
Log S (Ali)
-1
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.66
Class (SILICOS-IT)
Very 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)
-6.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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