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Deoxyadenosine-3',5'-methylcyclophosphate (diastereomer mixture)

View entire compound with spectra: 2 NMR

Deoxyadenosine-3',5'-methylcyclophosphate (diastereomer mixture)
SpectraBase Compound ID 8Wh7oWJpVmX
InChI InChI=1S/C11H14N5O5P/c1-18-22(17)19-3-7-6(21-22)2-8(20-7)16-5-15-9-10(12)13-4-14-11(9)16/h4-8H,2-3H2,1H3,(H2,12,13,14)/t6-,7+,8+,22?/m0/s1
InChIKey VITPSACFTHDKEL-KGIJPIJRSA-N
Mol Weight 327.24 g/mol
Molecular Formula C11H14N5O5P
Exact Mass 327.073256 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LWqm3NNCyQq
Name Deoxyadenosine-3',5'-methylcyclophosphate (diastereomer mixture)
Comments Computed using HOSE algorithm
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Exact Mass 327.073255564 u
Formula C11H14N5O5P
InChI InChI=1S/C11H14N5O5P/c1-18-22(17)19-3-7-6(21-22)2-8(20-7)16-5-15-9-10(12)13-4-14-11(9)16/h4-8H,2-3H2,1H3,(H2,12,13,14)/t6-,7+,8+,22?/m0/s1
InChIKey VITPSACFTHDKEL-KGIJPIJRSA-N
Molecular Weight 327.237 g/mol
SMILES Nc1c2c(N([C@@]3(O[C@]4([C@](C3)(OP(OC4)(=O)OC)[H])[H])[H])C=N2)ncn1