CAS RN: 130-49-4
ADENOSINE 2′ -& 3′-MONOPHOSPHATE FREE
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4 package records2 with current stock2 grade groups
- Product code: starshine_CAS130-49-4
- Purity/Analytical Methods: >99.0%
130-49-4 / [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
Basic Information
CAS
130-49-4
Multi CAS
No
Molecular Formula
C10H14N5O7P
Molecular Weight
347.220000
Exact Mass
347.063085
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OP(=O)(O)O)N
InChI
InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKey
QDFHPFSBQFLLSW-KQYNXXCUSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
5
Molar refractivity
73.66
TPSA
186.07
LogP / Solubility
WLOGP
-1.86
MLOGP
-1.62
XLogP3
-2.1
Consensus LogP
-1.86
Log S (ESOL)
-0.84
Class (ESOL)
Very soluble
Log S (Ali)
-1.06
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.85
Class (SILICOS-IT)
Very 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)
-6.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4.5
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