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[ CAS No. 73-40-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 73-40-5
Chemical Structure| 73-40-5
Structure of 73-40-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 73-40-5 ]

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Product Details of [ 73-40-5 ]

CAS No. :73-40-5 MDL No. :MFCD00071533
Formula : C5H5N5O Boiling Point : -
Linear Structure Formula :(C5H3N4)(O)NH2 InChI Key :UYTPUPDQBNUYGX-UHFFFAOYSA-N
M.W : 151.13 Pubchem ID :135398634
Synonyms :
Chemical Name :2-Amino-1H-purin-6(7H)-one

Calculated chemistry of [ 73-40-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.2
Num. rotatable bonds : 0
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 52.58
TPSA : 92.2 ?2

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) : -8.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.22
Log Po/w (XLOGP3) : -1.71
Log Po/w (WLOGP) : -3.28
Log Po/w (MLOGP) : -1.14
Log Po/w (SILICOS-IT) : 0.68
Consensus Log Po/w : -1.13

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.3
Solubility : 302.0 mg/ml ; 2.0 mol/l
Class : Highly soluble
Log S (Ali) : 0.29
Solubility : 293.0 mg/ml ; 1.94 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.47
Solubility : 50.6 mg/ml ; 0.335 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.78

Safety of [ 73-40-5 ]

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 [ 73-40-5 ]

* 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.

  • Downstream synthetic route of [ 73-40-5 ]

[ 73-40-5 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 73-40-5 ]
  • [ 108-24-7 ]
  • [ 137226-08-5 ]
  • [ 3056-33-5 ]
  • 2
  • [ 73-40-5 ]
  • [ 108-24-7 ]
  • [ 3056-33-5 ]
YieldReaction ConditionsOperation in experiment
In 1-methyl-pyrrolidin-2-one; at 20 - 150℃; for 27h; [0100] A suspension of (5 g, 33 mmol) of guanine in 100 N-methy-2-pyrrolidinone NMP) and 20 ml acetic anhydride was heated to 150 C. for 3 hrs. The clear solution was stirred at room temperature for 24 hours. The precipitate was collected by filtration and washed with acetone. The N9,N2-diacetylated guanine (9) was dried and identified by 1H-NMR. [0101] M.P.=Decomp. 270 C. [0102] 1H-NMR (DMSO-d6): [0103] 12.1(bs, 1H-(N)), 8.53(s, 1H, H-(C8)); 2.91(s, 3H, Ac-(N9)); 2.31(s, 3H, -(N2-COCH3)). [0104] (5 g, 21.25 mmol) of (9) were suspended in 100 ml of dry pyridine and excess of diisopropyl ethylamine (DIEA). Then (5.91 g, 25.51 mmol) of diphenylcarbamoyl chloride ere added in portions. The reaction mixture turned orange immediately. Stirring continued for 2 hrs at r.t. then 20 nml if ice-cold water were added. The mixture was stirred for 10 minutes more and solvent was removed under reduced pressure. 100 ml of ethanol and 100 nml of water were added and the mixture was reflexed for 1.5 hr. After cooling to the room temperature, vigorous stirring continued for over night. The desired product (10) was collected by filtration and washed with 50 ml of ethanol, dried and characterized. [0105] M.P.=185 C. [0106] 1H-NMR (DMSO-d6): [0107] 10.7(s, 1H, H-(N2)); 8.55(s, 1H, H-(C8)); 7.61-7.38(m , 10H, aromatic); 2.28(s, 3H, -COCH3).
  • 3
  • [ 3056-33-5 ]
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  • 4
  • [ 961-07-9 ]
  • [ 73-40-5 ]
  • [ 137608-88-9 ]
  • [ 88847-89-6 ]
  • 2-amino-4-oxo-5-formamido-6-<N-(2'-deoxy-β-D-ribofuranosyl)>pyrimidine [ No CAS ]
  • 5
  • [ 961-07-9 ]
  • [ 73-40-5 ]
  • [ 88847-89-6 ]
  • 6
  • [ 73-40-5 ]
  • [ 3056-33-5 ]
YieldReaction ConditionsOperation in experiment
With acetic anhydride; PREPARATION IV Preparation of N2,9-Diacetylguanine Guanine (20 g, 0.132 mol) was combined with 300 ml of acetic anhydride and the mixture heated at reflux for 16 hours. The mixture was cooled and the excess acetic anhydride removed by evaporation at reduced pressure. The residue was recrystallized from dimethyl sulfoxide to give 25.6 g of N2,9-diacetylguanine.
  • 7
  • [ 902-04-5 ]
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  • [ 5614-64-2 ]
  • [ 1186588-46-4 ]
  • [ 88847-89-6 ]
  • 5'-monophosphate 2'-deoxy-7,8-dihydro-8-oxo-guanosine [ No CAS ]
  • 8
  • [ 961-07-9 ]
  • spiroiminodihydantoin-2'-deoxyribonucleoside [ No CAS ]
  • [ 73-40-5 ]
  • [ 5614-64-2 ]
  • [ 1309569-79-6 ]
  • 5-carboxamido-5-formamido-2-iminohydantion-2′-deoxyribonucleoside [ No CAS ]
  • 5',8-cyclo-2'-deoxyguanosine [ No CAS ]
  • [ 88847-89-6 ]
  • N1-(β-D-erythro-pentofuranosyl)-5-guanidinohydantoin [ No CAS ]
  • 9
  • [ 961-07-9 ]
  • spiroiminodihydantoin-2'-deoxyribonucleoside [ No CAS ]
  • [ 73-40-5 ]
  • [ 104184-01-2 ]
  • [ 1309569-79-6 ]
  • 5-carboxamido-5-formamido-2-iminohydantion-2′-deoxyribonucleoside [ No CAS ]
  • 5',8-cyclo-2'-deoxyguanosine [ No CAS ]
  • [ 88847-89-6 ]
  • N1-(β-D-erythro-pentofuranosyl)-5-guanidinohydantoin [ No CAS ]
  • 10
  • [ 73-40-5 ]
  • [ 75-36-5 ]
  • [ 3056-33-5 ]
YieldReaction ConditionsOperation in experiment
91.7% With pyridine; dmap; at -5 - 20℃; In a 500 ml three-necked flask, 240 g of pyridine, 20 g of guanine and 1 g of DMAP (4-dimethylaminopyridine) were successively added, stirred and dissolved in an ice bath to -5 C. 42g acetyl chloride was added to the separatory funnel, while stirring, while slowly dropping, control the drop process for 25 ~ 35min, the temperature is below 10 . After completion of the dropwise addition, the reaction solution was stirred at room temperature for 2.5 hours to obtain a X1 reaction solution. The reaction solution X1 was distilled under reduced pressure to control the pressure to -0.09 MPa. When the temperature rose to 51 C, the swallowed liquid acetyl chloride was passed into the water. When the temperature rises to 92 deg.] C, collecting the distillate pyridine, recycled and reused. Contains solid crystals containing X1. The obtained X1 solid was added to a flask equipped with 140 g of distilled water and stirred for 40 min to extract a solid containing X1 at room temperature. The solid containing X1 was added to 0.05ml / L 160ml acetic acid solution, stirred for 20min, and filtered at room temperature to obtain the filtrate containing X1. The resulting filtrate was placed in a 250 ml flask at a stirring speed of 300 r / min, cooled and cooled, and the time eluted from the crystal to -5 C was 0.5-1 h. The product was dried at 80 C and 18.34 g. Single yield of 91.7%, purity> 99.5%
  • 11
  • [ 73-40-5 ]
  • [ 5536-17-4 ]
  • [ 38819-10-2 ]
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