CAS RN: 100199-40-4
Penciclovir Impurity A
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.20250402 | 50mg / 100mg / 500mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS100199-40-4
- Purity/Analytical Methods: >99.0%
100199-40-4 / 2-amino-9-[3-(chloromethyl)-4-hydroxybutyl]-1H-purin-6-one
6H-Purin-6-one,2-amino-9-[4-chloro-3-(hydroxymethyl)butyl]-1,9-dihydro- | 2-amino-9-[3-(chloromethyl)-4-hydroxybutyl]-1H-purin-6-one | 2-Amino-9-(4-chloro-3-(hydroxymethyl)butyl)-1,9-dihydro-6H-purin-6-one
Basic Information
CAS
100199-40-4
Multi CAS
No
Molecular Formula
C10H14ClN5O2
Molecular Weight
271.700000
Exact Mass
271.083602
SMILES
C1=NC2=C(N1CCC(CO)CCl)N=C(NC2=O)N
InChI
InChI=1S/C10H14ClN5O2/c11-3-6(4-17)1-2-16-5-13-7-8(16)14-10(12)15-9(7)18/h5-6,17H,1-4H2,(H3,12,14,15,18)
InChIKey
KUNXFLMNYSWWKC-UHFFFAOYSA-N
Synonyms
6H-Purin-6-one,2-amino-9-[4-chloro-3-(hydroxymethyl)butyl]-1,9-dihydro-
2-amino-9-[3-(chloromethyl)-4-hydroxybutyl]-1H-purin-6-one
2-Amino-9-(4-chloro-3-(hydroxymethyl)butyl)-1,9-dihydro-6H-purin-6-one
4-Dehydroxy-4-chloro Penciclovir
2-Amino-9-(4-chloro-3-(hydroxymethyl)butyl)-1H-purin-6(9H)-one
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
3
Molar refractivity
68.47
TPSA
109.82
LogP / Solubility
WLOGP
-0.06
MLOGP
-0.04
XLogP3
-0.7
Consensus LogP
-0.27
Log S (ESOL)
-1.53
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.98
Class (SILICOS-IT)
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)
-4.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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