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[ CAS No. 3001-45-4 ] {[proInfo.proName]}

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Chemical Structure| 3001-45-4
Chemical Structure| 3001-45-4
Structure of 3001-45-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3001-45-4 ]

CAS No. :3001-45-4 MDL No. :N/A
Formula : C10H13N5O4S Boiling Point : -
Linear Structure Formula :- InChI Key :QILZVYQRHGBEAR-UUOKFMHZSA-N
M.W : 299.31 Pubchem ID :10615718
Synonyms :

Calculated chemistry of [ 3001-45-4 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 5.0
Molar Refractivity : 70.06
TPSA : 174.53 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) : -9.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.07
Log Po/w (XLOGP3) : -1.9
Log Po/w (WLOGP) : -1.63
Log Po/w (MLOGP) : -2.8
Log Po/w (SILICOS-IT) : -0.76
Consensus Log Po/w : -1.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.7
Solubility : 59.8 mg/ml ; 0.2 mol/l
Class : Very soluble
Log S (Ali) : -1.24
Solubility : 17.0 mg/ml ; 0.0569 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.31
Solubility : 611.0 mg/ml ; 2.04 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 4.06

Safety of [ 3001-45-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3001-45-4 ]

* 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 [ 3001-45-4 ]
  • Downstream synthetic route of [ 3001-45-4 ]

[ 3001-45-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 2946-39-6 ]
  • [ 3001-45-4 ]
YieldReaction ConditionsOperation in experiment
100% With NaSH In water; N,N-dimethyl-formamide 8-Mercaptoadenosine (10).
NaSH (0.8 g, 10 eq) was added to a solution of 8-bromoadenosine (0.5 g, 1.44 mmol) in DMF (7 mL).
The mixture was warmed to 100° C. and a few drops of water were added to improve solubility.
The mixture was stirred at 100° C. overnight.
The solvent was evaporated under high vacuum and the residue was coevaporated repeatedly with MeOH, until the residue turned into a solid.
The residue was dissolved in water and neutalized with NaOH.
After freeze drying, the product was purified on a silica gel column (CHCl3:MeOH 10:1).
The product was obtained as a yellowish powder (100percent yield, mp 169-170° C.).
1H-NMR (CD3OD, 200 MHz) 8.09 (s, 1H, H-2), 6.65 (d, J=7 Hz, 1H, H-1'), 5.01 (dd, J=7, 5.5 Hz, 1H, H-2'), 4.39 (dd, J=5.5, 2.5 Hz, 1H, H-3'), 4.13 (q, J=2.5 Hz, 1H, H-4'), 3.87 (dd, J=12.5, 2.5 Hz, 1H, H-5'), 3.71 (dd, J=1.25, 3 Hz, 1H, H-5'); 13C-NMR (CD3OD, 300 MHz) δ 167.88 (C-6), 151.92 (C-2), 148.12 (C-4), 147.88 (C-8), 107.00 (C-5), 88.62 (C-1'), 85.59 (C-4'), 70.70 (C-2'), 70.62 (C-3'), 62.13 (C-5'); MS (CI/NH3): m/z 317 M+NH4+.
Reference: [1] Journal of Medicinal Chemistry, 2000, vol. 43, # 11, p. 2239 - 2247
[2] Patent: US6617439, 2003, B1,
[3] Journal of Medicinal Chemistry, 2014, vol. 57, # 11, p. 4677 - 4691
[4] Journal of Medicinal Chemistry, 1999, vol. 42, # 26, p. 5325 - 5337
[5] Journal of Medicinal Chemistry, 2015, vol. 58, # 15, p. 6248 - 6263
  • 2
  • [ 3001-45-4 ]
  • [ 2946-39-6 ]
Reference: [1] Patent: US2003/8841, 2003, A1,
  • 3
  • [ 3001-45-4 ]
  • [ 34408-14-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2015, vol. 58, # 15, p. 6248 - 6263
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