CAS RN: 19234-66-3
2′,3′-Isopropylidene Adenosine-5′-carboxylic Acid
- Product code: SSC-090016
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
19234-66-3 / 4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
Basic Information
CAS
19234-66-3
Multi CAS
No
Molecular Formula
C13H15N5O5
Molecular Weight
321.290000
Exact Mass
321.107319
SMILES
CC1(OC2C(O1)C(OC2C(=O)O)N3C=NC4=C(N=CN=C43)N)C
InChI
InChI=1S/C13H15N5O5/c1-13(2)22-6-7(23-13)11(21-8(6)12(19)20)18-4-17-5-9(14)15-3-16-10(5)18/h3-4,6-8,11H,1-2H3,(H,19,20)(H2,14,15,16)
InChIKey
RRTBBKSJPNRFCG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
9
H-bond donors
2
Molar refractivity
75.11
TPSA
134.61
LogP / Solubility
WLOGP
-0.09
MLOGP
-0.06
XLogP3
-0.6
Consensus LogP
-0.25
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.91
Class (SILICOS-IT)
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)
-4.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5
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