![CAS 2040291-27-6 (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5[(R)-hydroxy(phenyl)methyl]tetrahydrofuran-3,4-diol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2040291-27-6.png)
CAS RN: 2040291-27-6
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5[(R)-hydroxy(phenyl)methyl]tetrahydrofuran-3,4-diol
Product Availability
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2 package records2 with current stock2 grade groups
- Product code: starshine_CAS2040291-27-6
- Purity/Analytical Methods: >99.0%
2040291-27-6 / (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-hydroxy(phenyl)methyl]oxolane-3,4-diol
Basic Information
CAS
2040291-27-6
Multi CAS
No
Molecular Formula
C17H18N4O4
Molecular Weight
342.350000
Exact Mass
342.132805
SMILES
C1=CC=C(C=C1)[C@H]([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC4=C(N=CN=C43)N)O)O)O
InChI
InChI=1S/C17H18N4O4/c18-15-10-6-7-21(16(10)20-8-19-15)17-13(24)12(23)14(25-17)11(22)9-4-2-1-3-5-9/h1-8,11-14,17,22-24H,(H2,18,19,20)/t11-,12+,13-,14-,17-/m1/s1
InChIKey
WWOOWAHTEXIWBO-QFRSUPTLSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
15
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
4
Molar refractivity
89.27
TPSA
126.65
LogP / Solubility
WLOGP
0.37
MLOGP
0.34
XLogP3
0.2
Consensus LogP
0.3
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
Class (SILICOS-IT)
Moderately 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)
-4.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5.5
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![CAS 2041072-41-5 4(3H)-Quinazolinone, 2-[(1E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(2-methoxyphenyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2041072-41-5.png)
