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CAS 40720-05-6 5-[(1S,2S,5R)-3,3,7-trioxo-3,lambda6-thia-6,8-diazabicyclo[3.3.0]oct-2-yl]pentanoic acid molecular structure lightbox
CAS RN: 40720-05-6

5-[(1S,2S,5R)-3,3,7-trioxo-3,lambda6-thia-6,8-diazabicyclo[3.3.0]oct-2-yl]pentanoic acid

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5 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260103 100mg Out of stock Inquiry
Batchno.20251222 10mg Out of stock Inquiry
Batchno.20250206 25mg Out of stock Inquiry
Batchno.20251008 50mg Out of stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250730 25mg / 50mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS40720-05-6
  • Purity/Analytical Methods: >99.0%
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40720-05-6 / 5-[(3aS,4S,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid

Standard CAS: 40720-05-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
40720-05-6
Multi CAS
Yes
Molecular Formula
C10H16N2O5S
Molecular Weight
276.310000
Exact Mass
276.077993
InChI
InChI=1S/C10H16N2O5S/c13-8(14)4-2-1-3-7-9-6(5-18(7,16)17)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
InChIKey
QPFQYMONYBAUCY-ZKWXMUAHSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.8
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
62.92
TPSA
112.57

LogP / Solubility

WLOGP
-0.52
MLOGP
-0.45
XLogP3
-0.9
Consensus LogP
-0.62
Log S (ESOL)
-0.89
Class (ESOL)
Very soluble
Log S (Ali)
-1.45
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.62
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)
-4.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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