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[ CAS No. 20724-73-6 ] {[proInfo.proName]}

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Chemical Structure| 20724-73-6
Chemical Structure| 20724-73-6
Structure of 20724-73-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 20724-73-6 ]

CAS No. :20724-73-6 MDL No. :MFCD02682947
Formula : C10H15N3O5 Boiling Point : -
Linear Structure Formula :- InChI Key :PPUDLEUZKVJXSZ-VPCXQMTMSA-N
M.W : 257.24 Pubchem ID :500902
Synonyms :
2'-C-Methylcytidine;2CMC;mCyd ;2'-C-MeC

Calculated chemistry of [ 20724-73-6 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.6
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 4.0
Molar Refractivity : 60.69
TPSA : 130.83 Ų

Pharmacokinetics

GI absorption : Low
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) : -9.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.68
Log Po/w (XLOGP3) : -2.44
Log Po/w (WLOGP) : -2.49
Log Po/w (MLOGP) : -1.58
Log Po/w (SILICOS-IT) : -1.81
Consensus Log Po/w : -1.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.01
Solubility : 250.0 mg/ml ; 0.972 mol/l
Class : Very soluble
Log S (Ali) : 0.23
Solubility : 440.0 mg/ml ; 1.71 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.41
Solubility : 655.0 mg/ml ; 2.55 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.99

Safety of [ 20724-73-6 ]

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

Application In Synthesis of [ 20724-73-6 ]

* 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 [ 20724-73-6 ]
  • Downstream synthetic route of [ 20724-73-6 ]

[ 20724-73-6 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 220503-64-0 ]
  • [ 20724-73-6 ]
YieldReaction ConditionsOperation in experiment
80% With ammonia In methanol at 20℃; Example 2: Synthesis of 2'-C-methylcytidine (4)
Saturated NH3 in methanol (250 mL) was added to the compound of example 1 (5.4 g, 8.0 mmol) and was stirred overnight at room temperature. The reaction mixture was evaporated with silica gel and chromatographed on a silica gel column eluting with CH2Cl2/MeOH/NH3 (8.3: 1 .5:0.2) to obtain the title compound as white solid (80percent). TLC (CH2CI2/MeOH/NH3, 8.3: 1 .5:0.2): Rf = 0.13. Yield = 80percent. 1 H NMR (500 MHz, MeOD) δ: 8.13 (d, 1 H, J6, 5 = 7.5 Hz, H-6), 6.02 (s, 1 H , H-1 '), 5.89 (d, 1 H, J5, 6 = 7.5 Hz, H-5), 3.99-3.96 (dd, J = 1 .9 Hz, 12.45 Hz, 1 H, H-5'), 3.93-3.91 (m, 1 H, H-4'), 3.82- 3.77 (m, 2H, H-3' & H-5"), 1 .10 (s, 3H, -CH3). (0314) 13C NMR (125 MHz, MeOD) δ: 167.5 (C-4), 158.5 (C-2), 143.1 (C-6), 95.9 (C-5), 93.9 (C-1 '), 83.8 (C-4'), 80.2 (C-2'), 73.7 (C-3'), 60.8 (C-5'), 20.5 (-CH3). HRMS (ESI+) calcd for Ci0H15N3O5Na [M+Na]+ 280.0904, found 280.0901 .
Reference: [1] Organic and Biomolecular Chemistry, 2015, vol. 13, # 18, p. 5158 - 5174
[2] Patent: WO2015/158913, 2015, A1, . Location in patent: Page/Page column 37
  • 2
  • [ 115494-62-7 ]
  • [ 20724-73-6 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1988, vol. 36, # 3, p. 945 - 953
[2] Chemical and Pharmaceutical Bulletin, 1987, vol. 35, # 9, p. 3967 - 3970
  • 3
  • [ 115494-61-6 ]
  • [ 20724-73-6 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1987, vol. 35, # 9, p. 3967 - 3970
[2] Chemical and Pharmaceutical Bulletin, 1988, vol. 36, # 3, p. 945 - 953
  • 4
  • [ 113648-22-9 ]
  • [ 20724-73-6 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1987, vol. 35, # 9, p. 3967 - 3970
[2] Chemical and Pharmaceutical Bulletin, 1988, vol. 36, # 3, p. 945 - 953
  • 5
  • [ 116918-58-2 ]
  • [ 20724-73-6 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1988, vol. 36, # 3, p. 945 - 953
  • 6
  • [ 58-96-8 ]
  • [ 20724-73-6 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1988, vol. 36, # 3, p. 945 - 953
  • 7
  • [ 4336-34-9 ]
  • [ 20724-73-6 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1988, vol. 36, # 3, p. 945 - 953
  • 8
  • [ 59495-20-4 ]
  • [ 20724-73-6 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1988, vol. 36, # 3, p. 945 - 953
  • 9
  • [ 4105-38-8 ]
  • [ 20724-73-6 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1988, vol. 36, # 3, p. 945 - 953
  • 10
  • [ 31448-54-1 ]
  • [ 20724-73-6 ]
Reference: [1] Nucleosides, Nucleotides and Nucleic Acids, 2005, vol. 24, # 5-7, p. 767 - 770
  • 11
  • [ 23643-36-9 ]
  • [ 20724-73-6 ]
Reference: [1] Nucleosides, Nucleotides and Nucleic Acids, 2005, vol. 24, # 5-7, p. 767 - 770
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