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CAS 1354945-69-9 2-[[(3aR,4S,6R,6aS)-6-(7-azanyl-5-propylsulfanyl-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol molecular structure lightbox
CAS RN: 1354945-69-9

2-[[(3aR,4S,6R,6aS)-6-(7-azanyl-5-propylsulfanyl-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol

  • Product code: SSC-043934
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1354945-69-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1354945-69-9 / (1S,2S,3R,5S)-3-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol

Standard CAS: 1354945-69-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1354945-69-9
Multi CAS
No
Molecular Formula
C14H20ClN5O4S
Molecular Weight
389.900000
Exact Mass
389.092453
SMILES
CCCSC1=NC2=C(C(=N1)Cl)N=NN2[C@@H]3C[C@@H]([C@H]([C@H]3O)O)OCCO
InChI
InChI=1S/C14H20ClN5O4S/c1-2-5-25-14-16-12(15)9-13(17-14)20(19-18-9)7-6-8(24-4-3-21)11(23)10(7)22/h7-8,10-11,21-23H,2-6H2,1H3/t7-,8+,10+,11-/m1/s1
InChIKey
OPHFHASJVWECNO-YKDSUIRESA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
9
Fraction Csp3
0.71
Rotatable bonds
7
H-bond acceptors
10
H-bond donors
3
Molar refractivity
91.64
TPSA
126.41

LogP / Solubility

WLOGP
0.42
MLOGP
0.39
XLogP3
0.5
Consensus LogP
0.44
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
Class (SILICOS-IT)
Poorly 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)
-4.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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