Imidazo[4,5-d][1,3]diazepin-8-ol,3-(2-deoxy-b-D-erythro-pentofuranosyl)-3,4,7,8-tetrahydro-,(8R)- (53910-25-1)

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 producing 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: