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CAS 27089-56-1 2-THIO-6-AZAURIDINE molecular structure lightbox
CAS RN: 27089-56-1

2-THIO-6-AZAURIDINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260106 50mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: LINT888635
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27089-56-1 / 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-sulfanylidene-1,2,4-triazin-5-one

Standard CAS: 27089-56-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
27089-56-1
Multi CAS
No
Molecular Formula
C8H11N3O5S
Molecular Weight
261.260000
Exact Mass
261.041942
SMILES
C1=NN(C(=S)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
InChI
InChI=1S/C8H11N3O5S/c12-2-3-5(14)6(15)7(16-3)11-8(17)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,17)/t3-,5-,6-,7-/m1/s1
InChIKey
TVCBDTCUOVDLNZ-SHUUEZRQSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
4
Molar refractivity
56.69
TPSA
120.6

LogP / Solubility

WLOGP
-2.09
MLOGP
-1.83
XLogP3
-1.5
Consensus LogP
-1.81
Log S (ESOL)
-0.27
Class (ESOL)
Very soluble
Log S (Ali)
-0.2
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.13
Class (SILICOS-IT)
Highly 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)
-5.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5

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