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[ CAS No. 550-33-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 550-33-4
Chemical Structure| 550-33-4
Structure of 550-33-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 550-33-4 ]

CAS No. :550-33-4 MDL No. :MFCD00022819
Formula : C10H12N4O4 Boiling Point : -
Linear Structure Formula :- InChI Key :MRWXACSTFXYYMV-FDDDBJFASA-N
M.W : 252.23 Pubchem ID :68368
Synonyms :
Desaminoadenosine;Ribosylpurine;Purinosine;Purine riboside;NSC 65423

Calculated chemistry of [ 550-33-4 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 7.0
Num. H-bond donors : 3.0
Molar Refractivity : 58.27
TPSA : 113.52 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) : -8.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.02
Log Po/w (XLOGP3) : -0.7
Log Po/w (WLOGP) : -1.89
Log Po/w (MLOGP) : -2.21
Log Po/w (SILICOS-IT) : -1.66
Consensus Log Po/w : -1.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.2
Solubility : 15.9 mg/ml ; 0.063 mol/l
Class : Very soluble
Log S (Ali) : -1.21
Solubility : 15.6 mg/ml ; 0.0618 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.05
Solubility : 281.0 mg/ml ; 1.11 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.69

Safety of [ 550-33-4 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 550-33-4 ]

* 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 [ 550-33-4 ]
  • Downstream synthetic route of [ 550-33-4 ]

[ 550-33-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 550-33-4 ]
  • [ 13754-19-3 ]
  • [ 532-20-7 ]
  • [ 120-73-0 ]
Reference: [1] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1984, vol. 38, # 8, p. 673 - 678
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