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93882-12-3

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Basic Information
CAS No.: 93882-12-3
Name: 8-(4-CHLOROPHENYLTHIO)-ADENOSINE 3':5'-CYCLIC MONOPHOSPHATE SODIUM SALT
Molecular Structure:
Molecular Structure of 93882-12-3 (8-(4-CHLOROPHENYLTHIO)-ADENOSINE 3':5'-CYCLIC MONOPHOSPHATE SODIUM SALT)
Formula: C16H14ClN5NaO6PS
Molecular Weight: 493.79
Synonyms: sodium (4aR,6R,7R,7aS)-6-{6-amino-8-[(4-chlorophenyl)sulfanyl]-9H-purin-9-yl}-7-hydroxytetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-olate 2-oxide;sodium 6-[6-amino-8-(4-chlorophenyl)sulfanylpurin-9-yl]-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;pCPT-cAMP;8-CPT-cAMP;
EINECS: 299-413-9
Boiling Point: 799.2 °C at 760 mmHg
Flash Point: 437.1 °C
Solubility: 25 mg/mL in water
Appearance: White Powder
PSA: 192.78000
LogP: 3.00660
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Specification

The Adenosine,8-[(4-chlorophenyl)thio]-, cyclic 3',5'-(hydrogen phosphate), monosodium salt(9Cl), with the CAS registry number 93882-12-3 and EINECS registry number 299-413-9, has the systematic name of sodium (4aR,6R,7R,7aS)-6-{6-amino-8-[(4-chlorophenyl)sulfanyl]-9H-purin-9-yl}-7-hydroxytetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-olate 2-oxide. And the molecular formula of the chemical is C16H14ClN5NaO6PS. What's more, it should be stored at -20°C.

The characteristics of Adenosine,8-[(4-chlorophenyl)thio]-, cyclic 3',5'-(hydrogen phosphate), monosodium salt(9Cl) are as followings: (1)#H bond acceptors: 11; (2)#H bond donors: 4; (3)#Freely Rotating Bonds: 4; (4)Polar Surface Area: 156.17Å2; (5)Flash Point: 437.1 °C; (6)Enthalpy of Vaporization: 121.86 kJ/mol; (7)Boiling Point: 799.2 °C at 760 mmHg; (8)Vapour Pressure: 6.04E-27 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [Na+].Clc5ccc(Sc2nc1c(ncnc1n2[C@@H]3O[C@@H]4COP([O-])(=O)O[C@H]4[C@H]3O)N)cc5
(2)InChI: InChI=1/C16H15ClN5O6PS.Na/c17-7-1-3-8(4-2-7)30-16-21-10-13(18)19-6-20-14(10)22(16)15-11(23)12-9(27-15)5-26-29(24,25)28-12;/h1-4,6,9,11-12,15,23H,5H2,(H,24,25)(H2,18,19,20);/q;+1/p-1/t9-,11-,12-,15-;/m1./s1
(3)InChIKey: YIJFVHMIFGLKQL-FOFRADAIBN