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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Beijing | Inquiry |
206552-86-5 / 2-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one
Basic Information
CAS
206552-86-5
Multi CAS
No
Molecular Formula
C13H15N5O5
Molecular Weight
321.290000
Exact Mass
321.107319
SMILES
C#CCO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)CO)O
InChI
InChI=1S/C13H15N5O5/c1-2-3-22-9-8(20)6(4-19)23-12(9)18-5-15-7-10(18)16-13(14)17-11(7)21/h1,5-6,8-9,12,19-20H,3-4H2,(H3,14,16,17,21)/t6-,8-,9-,12-/m1/s1
InChIKey
VBIXIAQUDWOPDT-WOUKDFQISA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
4
Molar refractivity
78.14
TPSA
148.51
LogP / Solubility
WLOGP
-2.03
MLOGP
-1.77
XLogP3
-1.2
Consensus LogP
-1.67
Log S (ESOL)
-0.58
Class (ESOL)
Very soluble
Log S (Ali)
-0.73
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.54
Class (SILICOS-IT)
Very 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)
-6.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4.5
Customers Also Viewed
-
4-(2-AMINO-THIAZOL-4-YL)-BENZOIC ACID METHYL ESTER
- CAS RN: 206555-77-3
- Product Code: SSC-097323
-
-
-
-
-
