chempirical

Guanosine 5′-(trihydrogen diphosphate), P′-D-mannopyranosyl ester, disodium salt

C16H23N5Na2O16P2CAS 103301-73-1649.31 g/mol

Open in Covalent MOL file
NHNHONNOOPO−OOPO−OOOOHOHOHHOOHOHNHNa+Na+
AlcoholEtherPhenolPhosphate

Properties

Molecular formula
C16H23N5Na2O16P2
Molar mass
649.31 g/mol
Exact mass
649.0410 Da
logP
-5.15Crippen estimate
Polar surface area
332.7 Ų
H-bond donors / acceptors
11 / 17
Rotatable bonds
9
Stereocentres
R, R, R, S, S, S, S, Rin SMILES atom order

Identifiers

CAS number
103301-73-1
SMILES
N=c1nc(O)c2ncn([C@@H]3O[C@H](COP([O-])(=O)OP([O-])(=O)OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1.[Na+].[Na+]
InChIKey
IZBFRNWGUZSXEG-NJLPRVPTSA-N
InChI
InChI=1S/C16H25N5O16P2.2Na/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15;;/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28);;/t4-,5-,7-,8-,9+,10-,11+,14-,15?;;/m1../s1

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Work with Guanosine 5′-(trihydrogen diphosphate), P′-D-mannopyranosyl ester, 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

5′-Gtp trisodium salt36051-31-775 % similar Guanosine 5′-triphosphoric acid disodium salt56001-37-775 % similar Guanosine 5′-diphosphate disodium salt7415-69-275 % similar Cyclic 3′,5′-guanosine monophosphate monosodium salt40732-48-770 % similar Disodium guanylate5550-12-969 % similar Guanosine118-00-364 % similar 9-β-D-Arabinofuranosylguanine38819-10-264 % similar Guanosine85-30-364 % similar

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

Elsewhere

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