CAS RN: 86-04-4
INOSINATE5′-DIPHOSPHATE
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS86-04-4
- Purity/Analytical Methods: >99.0%
86-04-4 / [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
Basic Information
CAS
86-04-4
Multi CAS
Yes
Molecular Formula
C10H14N4O11P2
Molecular Weight
428.190000
Exact Mass
428.013431
InChI
InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-7,10,15-16H,1H2,(H,21,22)(H2,18,19,20)/t4-,5?,6-,7-,10-/m1/s1
InChIKey
RVBQOYIWMVKICN-XXWJQXOGSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Fraction Csp3
0.6
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
5
Molar refractivity
84.63
TPSA
220.37
LogP / Solubility
WLOGP
-2.66
MLOGP
-2.31
XLogP3
-5.1
Consensus LogP
-3.36
Log S (ESOL)
-0.42
Class (ESOL)
Very soluble
Log S (Ali)
-1.15
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.95
Class (SILICOS-IT)
Very 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)
-7.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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