chempirical

Inosine 5′-(tetrahydrogen triphosphate), 2′-deoxy-, trisodium salt

C10H12N4Na3O13P3CAS 95648-77-4558.11 g/mol

Open in Covalent MOL file
O−PO−OOPO−OOPOOHOONNOHNNHONa+Na+Na+
AlcoholEtherPhenolPhosphate

Properties

Molecular formula
C10H12N4Na3O13P3
Molar mass
558.11 g/mol
Exact mass
557.9307 Da
logP
-1.62Crippen estimate
Polar surface area
253.1 Ų
H-bond donors / acceptors
6 / 12
Rotatable bonds
8
Stereocentres
R, R, Sin SMILES atom order

Identifiers

CAS number
95648-77-4
SMILES
[O-]P([O-])(=O)OP([O-])(=O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc23)C[C@@H]1O.[Na+].[Na+].[Na+]
InChIKey
JESINUSXXNACHP-PWDLANNDSA-N
InChI
InChI=1S/C10H15N4O13P3.3Na/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19;;;/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19);;;/t5-,6+,7+;;;/m0.../s1

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Type any one amount. The others follow from the molar mass.

Work with Inosine 5′-(tetrahydrogen triphosphate), 2′-deoxy-, trisodium 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

Inosine 5′-diphosphate disodium salt54735-61-467 % similar Deoxyadenosine 5′-monophosphate disodium salt2922-74-963 % similar Adenosine 5′-(tetrahydrogen triphosphate), 2′-deoxy-, disodium salt74299-50-661 % similar Adenosine 5′-(trihydrogen diphosphate), 2′-deoxy-, sodium salt (1:2)72003-83-959 % similar Deoxyadenosine triphosphate1927-31-758 % similar 2'-Deoxyguanosine-5'-diphosphate trisodium salt102783-74-457 % similar Disodium inosinate4691-65-055 % similar Deoxyguanosine 5′-monophosphate disodium salt33430-61-454 % similar

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

Elsewhere

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