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[ CAS No. 69-93-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 69-93-2
Chemical Structure| 69-93-2
Structure of 69-93-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 69-93-2 ]

CAS No. :69-93-2 MDL No. :MFCD00005712
Formula : C5H4N4O3 Boiling Point : -
Linear Structure Formula :- InChI Key :LEHOTFFKMJEONL-UHFFFAOYSA-N
M.W : 168.11 Pubchem ID :1175
Synonyms :
Chemical Name :1H-Purine-2,6,8(3H,7H,9H)-trione

Calculated chemistry of [ 69-93-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 4.0
Molar Refractivity : 40.16
TPSA : 114.37 Ų

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) : -8.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.2
Log Po/w (XLOGP3) : -1.91
Log Po/w (WLOGP) : -1.77
Log Po/w (MLOGP) : -1.32
Log Po/w (SILICOS-IT) : 1.61
Consensus Log Po/w : -0.72

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.23
Solubility : 98.1 mg/ml ; 0.583 mol/l
Class : Very soluble
Log S (Ali) : 0.03
Solubility : 180.0 mg/ml ; 1.07 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.88
Solubility : 2.21 mg/ml ; 0.0132 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 69-93-2 ]

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 [ 69-93-2 ]

* 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.

  • Upstream synthesis route of [ 69-93-2 ]
  • Downstream synthetic route of [ 69-93-2 ]

[ 69-93-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 69-93-2 ]
  • [ 873-83-6 ]
Reference: [1] Nucleosides, Nucleotides and Nucleic Acids, 2008, vol. 27, # 8, p. 967 - 978
  • 2
  • [ 69-93-2 ]
  • [ 87-39-8 ]
Reference: [1] Monatshefte fuer Chemie, 1900, vol. 21, p. 283
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