CAS RN: 10333-92-3
Guanine Sulfate Dihydrate
Product Availability
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3 package records3 with current stock1 grade group
- Product code: ICTG0168
- Purity/Analytical Methods: >98.0%(HPLC)(N)
10333-92-3 / bis(2-amino-1,7-dihydropurin-6-one);sulfuric acid
6H-Purin-6-one, 2-amino-1,9-dihydro-, sulfate (2:1) | RefChem:544665 | 233-727-9
Basic Information
CAS
10333-92-3
Multi CAS
Yes
Molecular Formula
C10H12N10O6S
Molecular Weight
400.330000
Exact Mass
400.066199
SMILES
C1=NC2=C(N1)C(=O)NC(=N2)N.C1=NC2=C(N1)C(=O)NC(=N2)N.OS(=O)(=O)O
InChI
InChI=1S/2C5H5N5O.H2O4S/c2*6-5-9-3-2(4(11)10-5)7-1-8-3;1-5(2,3)4/h2*1H,(H4,6,7,8,9,10,11);(H2,1,2,3,4)
InChIKey
JXUOOUXZIHGPTG-UHFFFAOYSA-N
Synonyms
6H-Purin-6-one, 2-amino-1,9-dihydro-, sulfate (2:1)
RefChem:544665
233-727-9
6H-Purin-6-one, 2-amino-1,7-dihydro-, sulfate (2:1)
guanine hemisulfate
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
18
H-bond acceptors
10
H-bond donors
8
Molar refractivity
92.02
TPSA
275.5
LogP / Solubility
WLOGP
-2.2
MLOGP
-1.91
XLogP3
-2.2
Consensus LogP
-2.1
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.26
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.44
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)
-6.72
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
3
