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[ CAS No. 59277-89-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 59277-89-3
Chemical Structure| 59277-89-3
Structure of 59277-89-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 59277-89-3 ]

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Product Details of [ 59277-89-3 ]

CAS No. :59277-89-3 MDL No. :MFCD00057880
Formula : C8H11N5O3 Boiling Point : -
Linear Structure Formula :- InChI Key :MKUXAQIIEYXACX-UHFFFAOYSA-N
M.W : 225.20 Pubchem ID :135398513
Synonyms :
Aciclovir;Acycloguanosine;NSC 645011;ACV;BW 248U
Chemical Name :2-Amino-9-((2-hydroxyethoxy)methyl)-1H-purin-6(9H)-one

Calculated chemistry of [ 59277-89-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.38
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 55.68
TPSA : 119.05 ?2

Pharmacokinetics

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) : -8.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.24
Log Po/w (XLOGP3) : -1.56
Log Po/w (WLOGP) : -1.48
Log Po/w (MLOGP) : -1.83
Log Po/w (SILICOS-IT) : -0.57
Consensus Log Po/w : -1.04

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.41
Solubility : 88.5 mg/ml ; 0.393 mol/l
Class : Very soluble
Log S (Ali) : -0.43
Solubility : 83.2 mg/ml ; 0.369 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.28
Solubility : 11.9 mg/ml ; 0.0528 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.47

Safety of [ 59277-89-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 59277-89-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 59277-89-3 ]

[ 59277-89-3 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 59277-89-3 ]
  • [ 4668-42-2 ]
  • 2-benzyloxycarbonylamino-succinic acid 4-[2-(2-amino-6-oxo-1,6-dihydro-purin-9-ylmethoxy)-ethyl] ester 1-methyl ester [ No CAS ]
  • 2
  • [ 3056-33-5 ]
  • [ 59277-89-3 ]
  • 3
  • [ 59277-89-3 ]
  • [ 3081-61-6 ]
  • L-theanine acyclovir cocrystal [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water; isopropyl alcohol; 0.384 g of Acyclovir (1 .705 mmol) and 0.298 g of L-<strong>[3081-61-6]theanine</strong> (1 .71 1 mmol) were weighed directly into the bowl of an agate mortar, and wetted with 70% isopropanol to form a moderately thick slurry. The slurry was thoroughly ground at the time of mixing, and then periodically re-ground until the contents were dry. The XRPD pattern of the product is shown in Figure 34a, while the FTIR spectrum is shown in Figure 34b. The DSC melting endotherm of the product was characterized by a peak maximum at 1 19C.
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A147424[ 261506-45-0 ]

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A2667493[ 69657-51-8 ]

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