![CAS 120687-07-2 9-[4-Acetoxy-3-(hydroxymethyl)but-1-yl]-2-aminopurine molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/120687-07-2.png)
CAS RN: 120687-07-2
9-[4-Acetoxy-3-(hydroxymethyl)but-1-yl]-2-aminopurine
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260521 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINA905125
120687-07-2 / [4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] acetate
Desacetyl Famciclovir | 9-[4-acetoxy-3-(hydroxymethyl)but-1-yl]-2-aminopurine | MONO-DESACETYL FAMCICLOVIR
Basic Information
CAS
120687-07-2
Multi CAS
Yes
Molecular Formula
C12H17N5O3
Molecular Weight
279.300000
Exact Mass
279.133139
SMILES
CC(=O)OCC(CCN1C=NC2=CN=C(N=C21)N)CO
InChI
InChI=1S/C12H17N5O3/c1-8(19)20-6-9(5-18)2-3-17-7-15-10-4-14-12(13)16-11(10)17/h4,7,9,18H,2-3,5-6H2,1H3,(H2,13,14,16)
InChIKey
OUMGIMAEASXOJH-UHFFFAOYSA-N
Synonyms
Desacetyl Famciclovir
9-[4-acetoxy-3-(hydroxymethyl)but-1-yl]-2-aminopurine
MONO-DESACETYL FAMCICLOVIR
[4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] Acetate
4-(2-amino-9h-purin-9-yl)-2-(hydroxymethyl)butyl acetate
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
2
Molar refractivity
71.56
TPSA
116.15
LogP / Solubility
WLOGP
-0.03
MLOGP
-0.02
XLogP3
-0.5
Consensus LogP
-0.18
Log S (ESOL)
-1.49
Class (ESOL)
Soluble
Log S (Ali)
-1.83
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.17
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-4.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
