CAS RN: 5968-90-1
XANTHOSINE DIHYDRATE
Product Availability
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2 package records2 with current stock2 grade groups
- Product code: starshine_CAS5968-90-1
- Purity/Analytical Methods: >99.0%
5968-90-1 / 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione;hydrate
Basic Information
CAS
5968-90-1
Multi CAS
Yes
Molecular Formula
C10H14N4O7
Molecular Weight
302.240000
Exact Mass
302.086249
InChI
InChI=1S/C10H12N4O6.2H2O/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18;;/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19);2*1H2/t3-,5-,6-,9-;;/m1../s1
InChIKey
ZCCPXSQIUORWCO-LGVAUZIVSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
5
Molar refractivity
67.6
TPSA
184.96
LogP / Solubility
WLOGP
-3.8
MLOGP
-3.33
XLogP3
-3.8
Consensus LogP
-3.64
Log S (ESOL)
0.5
Class (ESOL)
Highly soluble
Log S (Ali)
0.71
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.29
Class (SILICOS-IT)
Highly 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)
-7.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5
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