CAS No.64417-72-7,beta-DPN Lithium salt Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	64417-72-7
Name:	beta-DPN Lithium salt

Formula:	C₂₁H₂₆LiN₇O₁₄P₂
Molecular Weight:	669.3582
Synonyms:	Adenosine 5'-(trihydrogen diphosphate), 5',5' ester with 3-(aminocarbonyl)-1-β-D-ribofuranosylpyridinium hydroxide, inner salt, monolithium salt;β-NAD Monolithium salt;
EINECS:	264-884-1
Solubility:	50 mg/mL in water
Appearance:	WHITE TO OFF-WHITE POWDER
Hazard Symbols:	Xn
Risk Codes:	36
Safety:	36
PSA:	343.54000
LogP:	-0.85800

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Specification

The beta-DPN Lithium salt, with the CAS registry number 64417-72-7, is also known as β-NAD monolithium salt. Its EINECS registry number is 264-884-1. This chemical's molecular formula is C₂₁H₂₆LiN₇O₁₄P₂ and molecular weight is 669.36. What's more, its IUPAC name is Lithium (2R, 3S, 4R, 5R)-2-[[[[(2R, 3S, 4R, 5R)-5-(6-Aminopurin-9-yl)-3, 4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(3-carbamoylpyridin-1-ium-1-yl)oxolane-3, 4-diolate. In addition, it must be stored at 2-8 °C.

Physical properties about beta-DPN Lithium salt are: (1)ACD/LogP: -5.72; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -5.09; (4)ACD/LogD (pH 7.4): -5.12; (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: 21; (10)#H bond donors: 10; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 248.32 Å².

When you are using this chemical, please be cautious about it as the following:
As a chemical, it may cause damage to health. In addition, this chemical is irritating to eyes. During using it, wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1) SMILES: [Li+].O=C(N)c1ccc[n+](c1)[C@@H]2O[C@@H]([C@@H]([O-])[C@H]2[O-])COP(=O)(O)OP(=O)(O)OC[C@H]5O[C@@H](n4cnc3c(ncnc34)N)[C@H](O)[C@@H]5O
(2) InChI: InChI=1/C21H26N7O14P2.Li/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33;/h1-4,7-8,10-11,13-16,20-21,30,32H,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25);/q-1;+1/t10-,11-,13-,14-,15-,16-,20-,21-;/m1./s1
(3) InChIKey: VKCIQQTYIUNWEW-QYZPTAICBE