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CAS 1198-83-0 2-(Methylthio)-9H-purin-6-amine molecular structure lightbox
CAS RN: 1198-83-0

2-(Methylthio)-9H-purin-6-amine

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  • Product code: LINM893045
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1198-83-0 / 2-methylsulfanyl-7H-purin-6-amine

2-Methylthioadenine | RefChem:476293 | 634-246-0

Standard CAS: 1198-83-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1198-83-0
Multi CAS
Yes
Molecular Formula
C6H7N5S
Molecular Weight
181.220000
Exact Mass
181.042216
SMILES
CSC1=NC(=C2C(=N1)N=CN2)N
InChI
InChI=1S/C6H7N5S/c1-12-6-10-4(7)3-5(11-6)9-2-8-3/h2H,1H3,(H3,7,8,9,10,11)
InChIKey
FXGXEFXCWDTSQK-UHFFFAOYSA-N
Synonyms
2-Methylthioadenine RefChem:476293 634-246-0 2-(Methylthio)-9H-purin-6-amine 2-methylsulfanyl-7H-purin-6-amine

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
47.88
TPSA
80.48

LogP / Solubility

WLOGP
0.66
MLOGP
0.58
XLogP3
0.3
Consensus LogP
0.51
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.5
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
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)
-3.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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