CAS RN: 1173018-69-3
1-Methylxanthine-13C4,15N3
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251106 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1173018-69-3
- Purity/Analytical Methods: >99.0%
1173018-69-3 / 1-methyl-3,7-dihydropurine-2,6-dione
1-Methylxanthine | Xanthine, 1-methyl- | 1-methyl-3,7-dihydropurine-2,6-dione
Basic Information
CAS
1173018-69-3
Multi CAS
Yes
Molecular Formula
C6H6N4O2
Molecular Weight
173.090000
Exact Mass
173.053599
SMILES
C[15N]1[13C](=O)[13C]2=[13C]([15NH][13C]1=O)[15N]=CN2
InChI
InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)/i3+1,4+1,5+1,6+1,8+1,9+1,10+1
InChIKey
MVOYJPOZRLFTCP-UDDVCBLJSA-N
Synonyms
1-Methylxanthine
Xanthine, 1-methyl-
1-methyl-3,7-dihydropurine-2,6-dione
1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-
7EE8WCA32U
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.17
H-bond acceptors
4
H-bond donors
2
Molar refractivity
41.96
TPSA
83.54
LogP / Solubility
WLOGP
-1.05
MLOGP
-0.93
XLogP3
-0.3
Consensus LogP
-0.76
Log S (ESOL)
-0.76
Class (ESOL)
Very soluble
Log S (Ali)
-0.16
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.13
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)
-4.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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