chempirical

Adenosine 5′-(trihydrogen diphosphate), 2′-deoxy-, sodium salt (1:2)

C10H13N5Na2O9P2CAS 72003-83-9455.17 g/mol

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

Properties

Molecular formula
C10H13N5Na2O9P2
Molar mass
455.17 g/mol
Exact mass
454.9984 Da
logP
-1.48Crippen estimate
Polar surface area
212.4 Ų
H-bond donors / acceptors
5 / 10
Rotatable bonds
6
Stereocentres
R, S, Rin SMILES atom order

Identifiers

CAS number
72003-83-9
SMILES
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O)O1.[Na+].[Na+]
InChIKey
PMCITFSCGIPAKY-OJSHLMAWSA-N
InChI
InChI=1S/C10H15N5O9P2.2Na/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19;;/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19);;/t5-,6+,7+;;/m0../s1

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Names and synonyms

1 names
  • Adenosine 5′-(trihydrogen diphosphate), 2′-deoxy-, disodium salt

Work with Adenosine 5′-(trihydrogen diphosphate), 2′-deoxy-, sodium salt (1:2)

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′-(tetrahydrogen triphosphate), 2′-deoxy-, disodium salt74299-50-681 % similar Deoxyadenosine 5′-monophosphate disodium salt2922-74-974 % similar Adenosine-5′-diphosphate disodium salt16178-48-673 % similar Deoxyadenosine monophosphate653-63-468 % similar Adenosine 5'-diphosphate dipotassium salt114702-55-566 % similar Deoxyadenosine triphosphate1927-31-763 % similar Sodium 2′-deoxyguanosine 5′-(tetrahydrogen triphosphate) (3:1)93919-41-661 % similar Amp sodium salt13474-03-861 % similar

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

Elsewhere

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