Name: ADENOSINE 5'-O-(3-THIOTRIPHOSPHATE), TETRALITHIUM SALT
SKU: 93839-89-5

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Basic Information

Molecular Structure:
CAS No.:	93839-89-5
Name:	ADENOSINE 5'-O-(3-THIOTRIPHOSPHATE), TETRALITHIUM SALT

Formula:	C₁₀H₁₂Li₄N₅O₁₂P₃S
Molecular Weight:	546.98
Synonyms:	Adenosine5'-(trihydrogen diphosphate), P'-anhydride with phosphorothioic acid,tetralithium salt (9CI);tetralithium 5'-O-[({[(dioxidophosphorothioyl)oxy]phosphinato}oxy)phosphinato]adenosine;Adenosine 5'-(3-thiotriphosphate) tetralithium salt;Ado-5'-PPP[S];Adenosine 5′-[γ-thio]triphosphate tetralithium salt;
EINECS:	298-862-8
Boiling Point:	940.5 °C at 760 mmHg
Flash Point:	522.6 °C
Solubility:	25 mg/mL in water
Appearance:	white powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	334.90000
LogP:	1.47200

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Specification

The Adenosine5'-(trihydrogen diphosphate), P'-anhydride with phosphorothioic acid, lithiumsalt (1:4), with the CAS registry number 93839-89-5 and EINECS registry number 298-862-8, has the systematic name of tetralithium 5'-O-[({[(dioxidophosphorothioyl)oxy]phosphinato}oxy)phosphinato]adenosine. And the molecular formula of the chemical is C₁₀H₁₂Li₄N₅O₁₂P₃S.

The characteristics of Adenosine5'-(trihydrogen diphosphate), P'-anhydride with phosphorothioic acid, lithiumsalt (1:4) are as followings: (1)ACD/LogP: -3.57; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -9.03; (4)ACD/LogD (pH 7.4): -9.59; (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: 17; (10)#H bond donors: 8; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 278.8 Å²; (13)Flash Point: 522.6 °C; (14)Enthalpy of Vaporization: 143.36 kJ/mol; (15)Boiling Point: 940.5 °C at 760 mmHg; (16)Vapour Pressure: 0 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [Li+].[Li+].[Li+].[Li+].[O-]P([O-])(=S)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H](n2cnc1c(ncnc12)N)[C@H](O)[C@@H]3O
(2)InChI: InChI=1/C10H16N5O12P3S.4Li/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31;;;;/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31);;;;/q;4*+1/p-4/t4-,6-,7-,10-;;;;/m1..../s1
(3)InChIKey: DWQFDOIBOYDYKH-ZVNUDWMIBA