chempirical

Adenosine 5′-(tetrahydrogen triphosphate), 2′-deoxy-, disodium salt

C10H14N5Na2O12P3CAS 74299-50-6535.15 g/mol

Open in Covalent MOL file
H2NNNNNOHOPO−OOPO−OOPOHOOHONa+Na+
AlcoholEtherPhosphatePrimary amine

Properties

Molecular formula
C10H14N5Na2O12P3
Molar mass
535.15 g/mol
Exact mass
534.9647 Da
logP
-1.36Crippen estimate
Polar surface area
258.9 Ų
H-bond donors / acceptors
6 / 12
Rotatable bonds
8
Stereocentres
R, S, Rin SMILES atom order

Identifiers

CAS number
74299-50-6
SMILES
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(=O)(O)O)O1.[Na+].[Na+]
InChIKey
HFFXTJAVBODZGL-OJSHLMAWSA-N
InChI
InChI=1S/C10H16N5O12P3.2Na/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19;;/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19);;/t5-,6+,7+;;/m0../s1

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Work with Adenosine 5′-(tetrahydrogen triphosphate), 2′-deoxy-, disodium salt

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Adenosine 5′-(trihydrogen diphosphate), 2′-deoxy-, sodium salt (1:2)72003-83-981 % similar Deoxyadenosine monophosphate653-63-475 % similar Atp disodium987-65-573 % similar Deoxyadenosine 5′-monophosphate disodium salt2922-74-973 % similar Deoxyadenosine triphosphate1927-31-771 % similar Sodium adenosine 5′-diphosphate20398-34-970 % similar Inosine 5′-(tetrahydrogen triphosphate), 2′-deoxy-, trisodium salt95648-77-461 % similar Cytidine 5′-(tetrahydrogen triphosphate), 2′-deoxy-, sodium salt (1:2)102783-51-760 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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