![CAS 68538-85-2 (2S)-2-[[4-[[(6S)-2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6- yl]methylamino]benzoyl]amino]pentanedioic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/68538-85-2.gif)
CAS RN: 68538-85-2
(2S)-2-[[4-[[(6S)-2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6- yl]methylamino]benzoyl]amino]pentanedioic acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251224 | 1mg / 5mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS68538-85-2
- Purity/Analytical Methods: >99.0%
68538-85-2 / (2S)-2-[[4-[[(6S)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
Basic Information
CAS
68538-85-2
Multi CAS
Yes
Molecular Formula
C20H23N7O7
Molecular Weight
473.400000
Exact Mass
473.165896
InChI
InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13-/m0/s1
InChIKey
VVIAGPKUTFNRDU-STQMWFEESA-N
Physical Properties
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
10
H-bond acceptors
9
H-bond donors
7
Molar refractivity
120.78
TPSA
219.84
LogP / Solubility
WLOGP
-0.73
MLOGP
-0.61
XLogP3
-1.2
Consensus LogP
-0.85
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.33
Class (SILICOS-IT)
Poorly 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)
-6.13
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
3.5
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