![CAS 1445580-43-7 (1S,2S,3R,5S)-3-(7-hydroxy-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyriMidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1445580-43-7.gif)
CAS RN: 1445580-43-7
(1S,2S,3R,5S)-3-(7-hydroxy-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyriMidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260519 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1445580-43-7
- Purity/Analytical Methods: >99.0%
1445580-43-7 / 3-[(1R,2S,3S,4S)-2,3-dihydroxy-4-(2-hydroxyethoxy)cyclopentyl]-5-propylsulfanyl-6H-triazolo[4,5-d]pyrimidin-7-one
Basic Information
CAS
1445580-43-7
Multi CAS
No
Molecular Formula
C14H21N5O5S
Molecular Weight
371.410000
Exact Mass
371.126340
SMILES
CCCSC1=NC2=C(C(=O)N1)N=NN2[C@@H]3C[C@@H]([C@H]([C@H]3O)O)OCCO
InChI
InChI=1S/C14H21N5O5S/c1-2-5-25-14-15-12-9(13(23)16-14)17-18-19(12)7-6-8(24-4-3-20)11(22)10(7)21/h7-8,10-11,20-22H,2-6H2,1H3,(H,15,16,23)/t7-,8+,10+,11-/m1/s1
InChIKey
YMQPMTYKFZPQGL-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
4
Molar refractivity
89.45
TPSA
146.38
LogP / Solubility
WLOGP
-0.94
MLOGP
-0.81
XLogP3
-0.9
Consensus LogP
-0.88
Log S (ESOL)
-1.36
Class (ESOL)
Soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.13
Class (SILICOS-IT)
Moderately 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)
-5.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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