CAS RN: 53-83-8
6-thioinosine 5′-monophosphate
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3 package records1 with current stock2 grade groups
- Product code: starshine_CAS53-83-8
- Purity/Analytical Methods: >99.0%
53-83-8 / [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
Basic Information
CAS
53-83-8
Multi CAS
Yes
Molecular Formula
C10H13N4O7PS
Molecular Weight
364.270000
Exact Mass
364.024257
InChI
InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1
InChIKey
ZKRFOXLVOKTUTA-KQYNXXCUSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
5
Molar refractivity
76.63
TPSA
162.95
LogP / Solubility
WLOGP
-0.78
MLOGP
-0.67
XLogP3
-2.2
Consensus LogP
-1.22
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.86
Class (SILICOS-IT)
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)
-5.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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