| SpectraBase Spectrum ID |
KGY5gKKZFvX |
| Name |
(3'S,3'ar,5'S,6'as)-1-{5'-o-[2''-(cyanoethoxy)(diisopropylamino)phosphino]-2'-deoxy-3'-o-[(4'',4'''-dimethoxytriphenyl)methyl]-3',5'-ethano-.beta.-D-ribofuranosyl]thymine |
| Comments |
Computed using HOSE algorithm |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
770.344451608 u |
| Formula |
C42H51N4O8P |
| InChI |
InChI=1S/C42H51N4O8P/c1-28(2)46(29(3)4)55(51-25-11-24-43)54-41-23-22-36(38(41)52-37(26-41)45-39(47)30(5)27-44-40(45)48)53-42(31-12-9-8-10-13-31,32-14-18-34(49-6)19-15-32)33-16-20-35(50-7)21-17-33/h8-10,12-21,27-29,36-38H,11,22-23,25-26H2,1-7H3,(H,44,48)/t36-,37-,38+,41-,55?/m0/s1 |
| InChIKey |
AEGDAAWZJAITAO-KTBGZPNVSA-N |
| Molecular Weight |
770.864 g/mol |
| SMILES |
[C@@]1(N2C(C(C)=CNC2=O)=O)(O[C@@]2([C@@](OC(C=3C=CC(=CC3)OC)(C3=CC=C(C=C3)OC)C=3C=CC=CC3)(CC[C@@]2(C1)OP(N(C(C)C)C(C)C)OCCC#N)[H])[H])[H] |
![(3'S,3'aR,5'S,6'aS)-1-{5'-O-[2''-(Cyanoethoxy)(diisopropylamino)phosphino]-2'-deoxy-3'-O-[(4",4'"-dimethoxytriphenyl)methyl]-3',5'-ethano-.beta.-D-ribofuranosyl]thymine](/api/spectrum/KGY5gKKZFvX/structure.png?h=300&w=458 "(3'S,3'aR,5'S,6'aS)-1-{5'-O-[2''-(Cyanoethoxy)(diisopropylamino)phosphino]-2'-deoxy-3'-O-[(4\",4'\"-dimethoxytriphenyl)methyl]-3',5'-ethano-.beta.-D-ribofuranosyl]thymine")
