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[ CAS No. 3373-53-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3373-53-3
Chemical Structure| 3373-53-3
Structure of 3373-53-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3373-53-3 ]

CAS No. :3373-53-3 MDL No. :MFCD00142931
Formula : C5H5N5O Boiling Point : -
Linear Structure Formula :- InChI Key :DRAVOWXCEBXPTN-UHFFFAOYSA-N
M.W : 151.13 Pubchem ID :76900
Synonyms :
Crotonoside;2-Oxoadenine;NSC 241501;2-Hydroxyadenine;2-hydroxy-6-Aminopurine

Calculated chemistry of [ 3373-53-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 38.91
TPSA : 100.45 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) : -8.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.49
Log Po/w (XLOGP3) : -1.65
Log Po/w (WLOGP) : -0.76
Log Po/w (MLOGP) : -1.31
Log Po/w (SILICOS-IT) : 0.6
Consensus Log Po/w : -0.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.34
Solubility : 68.6 mg/ml ; 0.454 mol/l
Class : Very soluble
Log S (Ali) : 0.05
Solubility : 170.0 mg/ml ; 1.13 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.7
Solubility : 3.04 mg/ml ; 0.0201 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 3373-53-3 ]

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

Application In Synthesis of [ 3373-53-3 ]

* 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.

  • Upstream synthesis route of [ 3373-53-3 ]
  • Downstream synthetic route of [ 3373-53-3 ]

[ 3373-53-3 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 3373-53-3 ]
  • [ 1818-71-9 ]
Reference: [1] Journal of Organic Chemistry, 2007, vol. 72, # 1, p. 173 - 179
  • 2
  • [ 22715-34-0 ]
  • [ 77287-34-4 ]
  • [ 3373-53-3 ]
Reference: [1] Journal of the American Chemical Society, 1948, vol. 70, p. 3109,3112
[2] Journal of the American Chemical Society, 1959, vol. 81, p. 2448,2451
  • 3
  • [ 1198-83-0 ]
  • [ 3373-53-3 ]
Reference: [1] Journal of the American Chemical Society, 1959, vol. 81, p. 2448,2451
[2] Journal of the Chemical Society, 1949, p. 2490,2494
  • 4
  • [ 1839-18-5 ]
  • [ 3373-53-3 ]
Reference: [1] Journal of the American Chemical Society, 1952, vol. 74, p. 1563,1565
  • 5
  • [ 2914-09-2 ]
  • [ 3373-53-3 ]
Reference: [1] Journal of the American Chemical Society, 1952, vol. 74, p. 1563,1565
  • 6
  • [ 7357-53-1 ]
  • [ 3373-53-3 ]
Reference: [1] Journal of the Chemical Society, 1949, p. 2490,2494
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