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CAS 104227-88-5 MONO-DESACETYL FAMCICLOVIR molecular structure lightbox
CAS RN: 104227-88-5

MONO-DESACETYL FAMCICLOVIR

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7 package records6 with current stock2 grade groups
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  • Product code: starshine_CAS104227-88-5
  • Purity/Analytical Methods: >99.0%
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104227-88-5 / [4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] acetate

Desacetyl Famciclovir | 9-[4-acetoxy-3-(hydroxymethyl)but-1-yl]-2-aminopurine | MONO-DESACETYL FAMCICLOVIR

Standard CAS: 104227-88-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
104227-88-5
Multi CAS
No
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

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