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CAS 7021-52-5 6-methylthiopurine ribonucleoside-5′-phosphate molecular structure lightbox
CAS RN: 7021-52-5

6-methylthiopurine ribonucleoside-5′-phosphate

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Batchno.20251002 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS7021-52-5
  • Purity/Analytical Methods: >99.0%
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7021-52-5 / [3,4-dihydroxy-5-(6-methylsulfanylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate

Standard CAS: 7021-52-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
7021-52-5
Multi CAS
Yes
Molecular Formula
C11H15N4O7PS
Molecular Weight
378.300000
Exact Mass
378.039907
InChI
InChI=1S/C11H15N4O7PS/c1-4-13-9-6(10(24)14-4)12-3-15(9)11-8(17)7(16)5(22-11)2-21-23(18,19)20/h3,5,7-8,11,16-17H,2H2,1H3,(H,13,14,24)(H2,18,19,20)/t5-,7-,8-,11-/m1/s1
InChIKey
JZBDJXVVRLSRDO-IOSLPCCCSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
9
Fraction Csp3
0.55
Rotatable bonds
5
H-bond acceptors
10
H-bond donors
4
Molar refractivity
81.02
TPSA
160.05

LogP / Solubility

WLOGP
-0.72
MLOGP
-0.62
XLogP3
-2.3
Consensus LogP
-1.21
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.12
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)
-5.54

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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