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N,3'-Dibenzoyldeoxythymidine-5'-dibenzoylphosphate

View entire compound with spectra: 2 NMR

N,3'-Dibenzoyldeoxythymidine-5'-dibenzoylphosphate
SpectraBase Compound ID 5b3LZET8541
InChI InChI=1S/C38H31N2O12P/c1-25-23-39(38(46)40(33(25)41)34(42)26-14-6-2-7-15-26)32-22-30(50-35(43)27-16-8-3-9-17-27)31(49-32)24-48-53(47,51-36(44)28-18-10-4-11-19-28)52-37(45)29-20-12-5-13-21-29/h2-21,23,30-32H,22,24H2,1H3/t30-,31+,32+/m0/s1
InChIKey RCRBYMVUMJJOQS-DCMFLLSESA-N
Mol Weight 738.6 g/mol
Molecular Formula C38H31N2O12P
Exact Mass 738.161461 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4N0eCPpXndt
Name N,3'-Dibenzoyldeoxythymidine-5'-dibenzoylphosphate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 738.161461432 u
Formula C38H31N2O12P
InChI InChI=1S/C38H31N2O12P/c1-25-23-39(38(46)40(33(25)41)34(42)26-14-6-2-7-15-26)32-22-30(50-35(43)27-16-8-3-9-17-27)31(49-32)24-48-53(47,51-36(44)28-18-10-4-11-19-28)52-37(45)29-20-12-5-13-21-29/h2-21,23,30-32H,22,24H2,1H3/t30-,31+,32+/m0/s1
InChIKey RCRBYMVUMJJOQS-DCMFLLSESA-N
Molecular Weight 738.642 g/mol
SMILES C1[C@@]([C@](O[C@]1(N1C=C(C)C(N(C1=O)C(c1ccccc1)=O)=O)[H])(COP(OC(c1ccccc1)=O)(=O)OC(c1ccccc1)=O)[H])(OC(c1ccccc1)=O)[H]