CAS No.61966-08-3,Triciribine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	61966-08-3
Name:	Triciribine

Formula:	C₁₃H₁₇N₆O₇P
Molecular Weight:	400.29
Synonyms:	3-Amino-1,5-dihydro-5-methyl-1-b-D-ribofuranosyl-1,4,5,6,8-pentaazaacenaphthylene 5'-(Dihydrogen Phosphate);5-Methyl-1-(5-O-phosphono-b-D-ribofuranosyl)-1,5-dihydro-1,4,5,6,8-pentaazaacenaphthylen-3-amine;Phosphate Salt of Tricyclic Nucleoside;Pentaazaacenaphthylene-5' phosphate ester;3-Amino-1,5-dihydro-5-methyl-1-β-D-ribofuranosyl-1,4,5,6,8-pentaazaacenaphthylene 5'-(dihydrogen phosphate);
Density:	2.23 g/cm³
Boiling Point:	832.8 °C at 760 mmHg
Flash Point:	457.4 °C
PSA:	200.81000
LogP:	-0.79010

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Specification

The 1,4,5,6,8-Pentaazaacenaphthylen-3-amine,1,5-dihydro-5-methyl-1-(5-O-phosphono-β-D-ribofuranosyl)-, with the CAS registry number 61966-08-3, is also known as 3-Amino-1,5-dihydro-5-methyl-1-b-D-ribofuranosyl-1,4,5,6,8-pentaazaacenaphthylene 5'-(Dihydrogen Phosphate). This chemical's molecular formula is C₁₃H₁₇N₆O₇P and molecular weight is 400.29. What's more, its systematic name is 5-Methyl-1-(5-O-phosphono-β-D-ribofuranosyl)-1,5-dihydro-1,4,5,6,8-pentaazaacenaphthylen-3-amine. Its classification codes are: Antineoplastic; Drug / Therapeutic Agent.

Physical properties of 1,4,5,6,8-Pentaazaacenaphthylen-3-amine,1,5-dihydro-5-methyl-1-(5-O-phosphono-β-D-ribofuranosyl)- are: (1)ACD/LogP: -3.48; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -6.14; (4)ACD/LogD (pH 7.4): -7.62; (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: 13; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 131.81 Å²; (13)Index of Refraction: 1.924; (14)Molar Refractivity: 84.95 cm³; (15)Molar Volume: 179.2 cm³; (16)Polarizability: 33.67×10^-24cm³; (17)Surface Tension: 128.3 dyne/cm; (18)Density: 2.23 g/cm³; (19)Flash Point: 457.4 °C; (20)Enthalpy of Vaporization: 126.85 kJ/mol; (21)Boiling Point: 832.8 °C at 760 mmHg; (22)Vapour Pressure: 2.1E-29 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=P(O)(O)OC[C@H]4O[C@@H](n1cc2\C(=N/N(c3ncnc1c23)C)N)[C@H](O)[C@@H]4O
(2)Std. InChI: InChI=1S/C13H17N6O7P/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(21)8(20)6(26-13)3-25-27(22,23)24/h2,4,6,8-9,13,20-21H,3H2,1H3,(H2,14,17)(H2,22,23,24)/t6-,8-,9-,13-/m1/s1
(3)Std. InChIKey: URLYINUFLXOMHP-HTVVRFAVSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LDLo	intravenous	33800ug/kg (33.8mg/kg)	GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" GASTROINTESTINAL: NAUSEA OR VOMITING	National Technical Information Service. Vol. PB82-148404,
mouse	LD50	intraperitoneal	193mg/kg (193mg/kg)		National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program. Vol. JAN1986,
mouse	LD50	intravenous	109mg/kg (109mg/kg)		National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program. Vol. JAN1986,