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CAS 1794793-34-2 2-(4-AMino-1,3,5-triazin-2-yl)sulfanylethanesulfonic Acid-d4 molecular structure lightbox
CAS RN: 1794793-34-2

2-(4-AMino-1,3,5-triazin-2-yl)sulfanylethanesulfonic Acid-d4

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251011 10mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1794793-34-2
  • Purity/Analytical Methods: >99.0%
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1794793-34-2 / 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-1,1,2,2-tetradeuterioethanesulfonic acid

Standard CAS: 1794793-34-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1794793-34-2
Multi CAS
No
Molecular Formula
C5H8N4O3S2
Molecular Weight
240.300000
Exact Mass
240.028889
SMILES
[2H]C([2H])(C([2H])([2H])S(=O)(=O)O)SC1=NC=NC(=N1)N
InChI
InChI=1S/C5H8N4O3S2/c6-4-7-3-8-5(9-4)13-1-2-14(10,11)12/h3H,1-2H2,(H,10,11,12)(H2,6,7,8,9)/i1D2,2D2
InChIKey
ICGPQDWXRMFMCX-LNLMKGTHSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
2
Molar refractivity
51.38
TPSA
119.06

LogP / Solubility

WLOGP
-0.57
MLOGP
-0.49
XLogP3
-0.6
Consensus LogP
-0.55
Log S (ESOL)
-1
Class (ESOL)
Soluble
Log S (Ali)
-1.09
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.21
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)
-4.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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