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CAS 2380-61-2 3-[(4-AMino-2-Methyl-5-pyriMidinyl)Methyl]-4-Methyl-5-[2-(sulfooxy)ethyl]thiazoliuM Inner Salt molecular structure lightbox
CAS RN: 2380-61-2

3-[(4-AMino-2-Methyl-5-pyriMidinyl)Methyl]-4-Methyl-5-[2-(sulfooxy)ethyl]thiazoliuM Inner Salt

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250423 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2380-61-2
  • Purity/Analytical Methods: >99.0%
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2380-61-2 / 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl sulfate

Standard CAS: 2380-61-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2380-61-2
Multi CAS
No
Molecular Formula
C12H16N4O4S2
Molecular Weight
344.400000
Exact Mass
344.061297
SMILES
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOS(=O)(=O)[O-]
InChI
InChI=1S/C12H16N4O4S2/c1-8-11(3-4-20-22(17,18)19)21-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H2-,13,14,15,17,18,19)
InChIKey
DXANYXRZRNXGSC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.42
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
1
Molar refractivity
78.89
TPSA
122.11

LogP / Solubility

WLOGP
0.09
MLOGP
0.1
XLogP3
0.6
Consensus LogP
0.26
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
Class (SILICOS-IT)
Moderately 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)
-4.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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