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| CAS No.: | 53910-25-1 |
|---|---|
| Name: | PENTOSTATIN |
| Molecular Structure: | |
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| Formula: | C11H16N4O4 |
| Molecular Weight: | 268.272 |
| Synonyms: | Imidazo[4,5-d][1,3]diazepin-8-ol,3-(2-deoxy-b-D-erythro-pentofuranosyl)-3,4,7,8-tetrahydro-,(R)-;2'-DCF;2'-Deoxycoformycin;2'-Dexoycoformycin;CI 825;CL 67310465;Cl825;Co-V;Co-Vidarabine;Coforin;Deaminase inhibitor;Deoxycoformycin;NSC218321;NSC 247520;Nipent;PD-ADI;Pentostatin;Vira A deaminase inhibitor; |
| Density: | 1.81 g/cm3 |
| Melting Point: | 220 ºC |
| Boiling Point: | 646 ºC at 760 mmHg |
| Flash Point: | 344.5 ºC |
| Solubility: | Soluble to 100 mM in Water and to 75 mM in DMSO |
| Appearance: | White crystals |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 112.13000 |
| LogP: | -1.41540 |
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Specification
The IUPAC name of (8R)-3-[(2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol is (8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol. With the CAS registry number 53910-25-1, it is also named as Pentostatin. The product's classification codes are Antineoplastic Agents; Drug / Therapeutic Agent; Enzyme Inhibitors; Human Data; Potentiator; Reproductive Effect, and the other registry numbers are 59979-24-7; 63677-95-2; 69196-00-5; 70865-77-9. Besides, this chemical is white crystals, which is soluble to 100 mM in water and to 75 mM in DMSO.
The other characteristics of this product can be summarized as: (1)ACD/LogP: -3.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.16; (4)ACD/LogD (pH 7.4): -3.88; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)H bond acceptors: 8; (10)H bond donors: 4; (11)Freely Rotating Bonds: 5; (12)Index of Refraction: 1.793; (13)Molar Refractivity: 62.65 cm3; (14)Molar Volume: 147.4 cm3; (15)Surface Tension: 82.3 dyne/cm; (16)Density: 1.81 g/cm3; (17)Flash Point: 344.5 °C; (18)Melting Point: 220 °C; (19)Enthalpy of Vaporization: 100.14 kJ/mol; (20)Boiling Point: 646 °C at 760 mmHg; (21)Vapour Pressure: 1.43E-17 mmHg at 25 °C.
Mass Production of (8R)-3-[(2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol: it can be produced by dipping or submerged culturing of Streptomyces antibioticus. Frist, you can embed culture medium in water-soluble nutrient solution which has been sterilized. Then you can aerate and stir until the culture solution appear Pentostatin. After separation and purification, you can get this chemical.
Uses of (8R)-3-[(2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol: this chemical is classified as a purine analog, which is a type of antimetabolite. It also has been used to treat hairy cell leukemia. In addition, it is used in CLL patients who have relapsed. And it is used to treat steroid-refractory acute and chronic graft-versus-host disease.
People can use the following data to convert to the molecule structure.
(1)SMILES:n1c3c(n(c1)[C@@H]2O[C@@H]([C@@H](O)C2)CO)N\C=N/C[C@H]3O
(2)InChI:InChI=1/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
(3)InChIKey:FPVKHBSQESCIEP-JQCXWYLXBA
(4)Std. InChI:InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
(5)Std. InChIKey:FPVKHBSQESCIEP-JQCXWYLXSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LDLo | intravenous | 360mg/kg (360mg/kg) | SENSE ORGANS AND SPECIAL SENSES: MIOSIS (PUPILLARY CONSTRICTION): EYE GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS GASTROINTESTINAL: NAUSEA OR VOMITING | Kiso to Rinsho. Clinical Report. Vol. 24, Pg. 7888, 1990. |
| mouse | LD50 | intravenous | 122mg/kg (122mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | National Technical Information Service. Vol. PB84-211424, |
| mouse | LD50 | oral | 227mg/kg (227mg/kg) | KIDNEY, URETER, AND BLADDER: HEMATURIA | Kiso to Rinsho. Clinical Report. Vol. 24, Pg. 7888, 1990. |
| women | LDLo | unreported | 390mg/kg/3D-I (390mg/kg) | KIDNEY, URETER, AND BLADDER: "CHANGES IN TUBULES (INCLUDING ACUTE RENAL FAILURE, ACUTE TUBULAR NECROSIS)" BLOOD: THROMBOCYTOPENIA BLOOD: OTHER HEMOLYSIS WITH OR WITHOUT ANEMIA | Internal Medicine. Vol. 34, Pg. 593, 1995. |