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4-[[(1S,3R,6R,8R,9R)-8-(6-aminopurin-9-yl)-9-hydroxy-3-keto-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-3-yl]oxymethyl]-6,7-dimethoxy-coumarin
SpectraBase Compound ID 5UfmQpgRcd1
InChI InChI=1S/C22H22N5O10P/c1-31-13-4-11-10(3-16(28)35-12(11)5-14(13)32-2)6-33-38(30)34-7-15-19(37-38)18(29)22(36-15)27-9-26-17-20(23)24-8-25-21(17)27/h3-5,8-9,15,18-19,22,29H,6-7H2,1-2H3,(H2,23,24,25)/t15-,18-,19-,22-,38-/m1/s1
InChIKey IQAGEKVNVDAXKO-PCVFOSLHSA-N
Mol Weight 547.42 g/mol
Molecular Formula C22H22N5O10P
Exact Mass 547.110429 g/mol

31P Nuclear Magnetic Resonance (NMR) Chemical Shifts

31P Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KsHGcTHKERU
Name 4-[[(1S,3R,6R,8R,9R)-8-(6-aminopurin-9-yl)-9-hydroxy-3-keto-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-3-yl]oxymethyl]-6,7-dimethoxy-coumarin
Compound Number 4-EQUATORIAL
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C22H22N5O10P
InChI InChI=1S/C22H22N5O10P/c1-31-13-4-11-10(3-16(28)35-12(11)5-14(13)32-2)6-33-38(30)34-7-15-19(37-38)18(29)22(36-15)27-9-26-17-20(23)24-8-25-21(17)27/h3-5,8-9,15,18-19,22,29H,6-7H2,1-2H3,(H2,23,24,25)/t15-,18-,19-,22-,38-/m1/s1
InChIKey IQAGEKVNVDAXKO-PCVFOSLHSA-N
Literature Reference Author T.ECKARDT,V.HAGEN,B.SCHADE,R.SCHMIDT,C.SCHWEITZER,J.BENDIG
Literature Reference Citation J.ORG.CHEM.,67,703(2002)
Literature Reference DOI 10.1021/jo010692p
Solvent DMSO-D6
Source File Reference UWMS25010