CAS RN: 13153-27-0
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS13153-27-0
- Purity/Analytical Methods: >99.0%
13153-27-0 / (2R,3R,4S,5R)-2-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Basic Information
CAS
13153-27-0
Multi CAS
No
Molecular Formula
C17H18N6O6S
Molecular Weight
434.400000
Exact Mass
434.100853
SMILES
C1=CC(=CC=C1CSC2=NC(=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N)[N+](=O)[O-]
InChI
InChI=1S/C17H18N6O6S/c18-17-20-14-11(19-7-22(14)16-13(26)12(25)10(5-24)29-16)15(21-17)30-6-8-1-3-9(4-2-8)23(27)28/h1-4,7,10,12-13,16,24-26H,5-6H2,(H2,18,20,21)/t10-,12-,13-,16-/m1/s1
InChIKey
BRSNNJIJEZWSBU-XNIJJKJLSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
15
Fraction Csp3
0.35
Rotatable bonds
6
H-bond acceptors
12
H-bond donors
4
Molar refractivity
105.4
TPSA
182.68
LogP / Solubility
WLOGP
0.22
MLOGP
0.22
XLogP3
1.1
Consensus LogP
0.51
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
