CAS RN: 228264-19-5
MRS2179 (ammonium salt)
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS228264-19-5
- Purity/Analytical Methods: >99.0%
228264-19-5 / azane;[(2R,3S,5R)-5-[6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
Basic Information
CAS
228264-19-5
Multi CAS
No
Molecular Formula
C11H20N6O9P2
Molecular Weight
442.260000
Exact Mass
442.076700
SMILES
CNC1=C2C(=NC=N1)N(C=N2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O.N
InChI
InChI=1S/C11H17N5O9P2.H3N/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(25-27(20,21)22)7(24-8)3-23-26(17,18)19;/h4-8H,2-3H2,1H3,(H,12,13,14)(H2,17,18,19)(H2,20,21,22);1H3/t6-,7+,8+;/m0./s1
InChIKey
XLRFQRWTKMBUNH-HNPMAXIBSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
9
Fraction Csp3
0.55
Rotatable bonds
7
H-bond acceptors
11
H-bond donors
6
Molar refractivity
93.33
TPSA
233.38
LogP / Solubility
WLOGP
-0.1
MLOGP
-0.05
XLogP3
-0.1
Consensus LogP
-0.08
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.3
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)
-5.49
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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