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Adenosine 5-Diphosphate Trilithium Salt

CAT: 0286-A11481Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0286-A11481Size:500 mg
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CAS Number
31008-64-7
Pictogram
07 - Irritant
UDF Signal Word
Warning
MDL Number
MFCD00065469
Hazard Statement
H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H320 Causes eye irritation; H332 Harmful if inhaled; H335 May cause respiratory irritation.
DOT Name
Not D.O.T.-Regulated
Precautions
P261 Avoid breathing dust/fume/gas/mist/vapors/spray; P280 Wear protective gloves/protective clothing/eye protection/face protection; P301+P312 IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell; P302+P352 IF ON SKIN: wash with plenty of soap and water; P304+P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing; P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P332+P313 IF SKIN irritation occurs: Get medical advice/attention.

Chemical Information

adenosine 5'-(trihydrogen diphosphate), trilithium salt
CAS Number31008-64-7
PubChem CID56841973
IUPAC Nametrilithium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
Molecular FormulaC10H12Li3N5O10P2
Molecular Weight445.1
Topological Polar Surface Area241
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity618
SMILES
[Li+].[Li+].[Li+].C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O)N
InChI
InChI=1S/C10H15N5O10P2.3Li/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);;;/q;3*+1/p-3/t4-,6-,7-,10-;;;/m1.../s1
InChIKey
LZGPPAHUZSOGHJ-MSQVLRTGSA-K
Chemical Structure
2D Structure
2D structure of adenosine 5'-(trihydrogen diphosphate), trilithium salt
CAS: 31008-64-7
CID: 56841973
Formula: C10H12Li3N5O10P2
MW: 445.1
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight445.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count5
Exact Mass445.0539509
Monoisotopic Mass445.0539509
Topological Polar Surface Area241 Ų
Heavy Atom Count30
Formal Charge0
Complexity618
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes