![CAS 1044589-83-4 4-Chloro-7-(2-C-ethynyl-β-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1044589-83-4.gif)
CAS RN: 1044589-83-4
4-Chloro-7-(2-C-ethynyl-β-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine
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.20260627 | 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1044589-83-4
- Purity/Analytical Methods: >99.0%
1044589-83-4 / (2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol
(2R,3R,4R,5R)-2-(4-Chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynyl-5-(hydroxymethyl)tetrahydrofuran-3,4-diol | 4-Chloro-7-(2-C-ethynyl-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine | SCHEMBL1736167
Basic Information
CAS
1044589-83-4
Multi CAS
Yes
Molecular Formula
C13H12ClN3O4
Molecular Weight
309.700000
Exact Mass
309.051634
SMILES
C#C[C@]1([C@@H]([C@H](O[C@H]1N2C=CC3=C2N=CN=C3Cl)CO)O)O
InChI
InChI=1S/C13H12ClN3O4/c1-2-13(20)9(19)8(5-18)21-12(13)17-4-3-7-10(14)15-6-16-11(7)17/h1,3-4,6,8-9,12,18-20H,5H2/t8-,9-,12-,13-/m1/s1
InChIKey
SOCGWMPNJJDHAI-NRMKKVEVSA-N
Synonyms
(2R,3R,4R,5R)-2-(4-Chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynyl-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
4-Chloro-7-(2-C-ethynyl-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine
SCHEMBL1736167
SOCGWMPNJJDHAI-NRMKKVEVSA-N
(2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynyl-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
3
Molar refractivity
73.32
TPSA
100.63
LogP / Solubility
WLOGP
-0.3
MLOGP
-0.25
XLogP3
-0.1
Consensus LogP
-0.22
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.66
Class (SILICOS-IT)
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)
-4.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4.5
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