CAS RN: 1173019-16-3
1,3-Dimethyluric acid-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.20260515 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1173019-16-3
- Purity/Analytical Methods: >99.0%
1173019-16-3 / 1,3-dimethyl-7,9-dihydropurine-2,6,8-trione
1,3-Dimethyluric acid | Oxytheophylline | 7,9-Dihydro-1,3-dimethyl-1H-purine-2,6,8(3H)-trione
Basic Information
CAS
1173019-16-3
Multi CAS
Yes
Molecular Formula
C7H8N4O3
Molecular Weight
196.160000
Exact Mass
196.059640
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2
InChI
InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)
InChIKey
OTSBKHHWSQYEHK-UHFFFAOYSA-N
Synonyms
1,3-Dimethyluric acid
Oxytheophylline
7,9-Dihydro-1,3-dimethyl-1H-purine-2,6,8(3H)-trione
1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-1,3-dimethyl-
C222JTI9I3
Physical Properties
Melting Point
408 - 410 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.29
H-bond acceptors
5
H-bond donors
2
Molar refractivity
49.4
TPSA
92.65
LogP / Solubility
WLOGP
-1.75
MLOGP
-1.54
XLogP3
-0.5
Consensus LogP
-1.26
Log S (ESOL)
-0.43
Class (ESOL)
Very soluble
Log S (Ali)
0.09
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.51
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)
-5.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
ETHANOL-13C2-AMINE HYDROCHLORIDE
- CAS RN: 1173019-25-4
- Product Code: starshine_CAS1173019-25-4
- Purity/Analytical method: >99.0%
-
3,6-Dichloro-2-hydroxybenzoic-[13C6] Acid
- CAS RN: 1173019-34-5
- Product Code: starshine_CAS1173019-34-5
- Purity/Analytical method: >99.0%
-
N-Nitrosobis(2-hydroxyethyl)-d8-aMine
- CAS RN: 1173019-53-8
- Product Code: starshine_CAS1173019-53-8
- Purity/Analytical method: >99.0%
-
Indole–d5-3-acetic–d2 Acid
- CAS RN: 1173020-21-7
- Product Code: starshine_CAS1173020-21-7
- Purity/Analytical method: >99.0%
-
1-(4-Fluorophenyl-d4)-4-(4-(2-pyridinyl)-1-piperazinyl)-1-butanone, 4′-Fluoro-4-[4-(2-pyridyl)-1-piperazinyl]butyrophenone-d4
- CAS RN: 1173021-72-1
- Product Code: starshine_CAS1173021-72-1
- Purity/Analytical method: >99.0%
-
Enrofloxacin-d5
- CAS RN: 1173021-92-5
- Product Code: starshine_CAS1173021-92-5
- Purity/Analytical method: >99.0%
![CAS 1173019-34-5 3,6-Dichloro-2-hydroxybenzoic-[13C6] Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1173019-34-5.gif)
![CAS 1173021-72-1 1-(4-Fluorophenyl-d4)-4-(4-(2-pyridinyl)-1-piperazinyl)-1-butanone, 4′-Fluoro-4-[4-(2-pyridyl)-1-piperazinyl]butyrophenone-d4 molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1173021-72-1.gif)
