T9I
Summary
Name: | N-[(1R)-2,3-dihydro-1H-inden-1-yl]adenosine |
Formula: | C19 H21 N5 O4 |
Formal charge: | 0 |
Formula weight: | 383.401 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | N-[(1R)-2,3-dihydro-1H-inden-1-yl]adenosine |
OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{S},5~{R})-2-[6-[[(1~{R})-2,3-dihydro-1~{H}-inden-1-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | OCC1OC(n2cnc3c(NC4CCc5ccccc54)ncnc32)C(O)C1O |
InChI | InChI | 1.06 | InChI=1S/C19H21N5O4/c25-7-13-15(26)16(27)19(28-13)24-9-22-14-17(20-8-21-18(14)24)23-12-6-5-10-3-1-2-4-11(10)12/h1-4,8-9,12-13,15-16,19,25-27H,5-7H2,(H,20,21,23)/t12-,13-,15-,16-,19-/m1/s1 |
InChIKey | InChI | 1.06 | FSKMJUWPFLDDRS-BYMDKACISA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N[C@@H]4CCc5ccccc45)ncnc23 |
SMILES | CACTVS | 3.385 | OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N[CH]4CCc5ccccc45)ncnc23 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)CC[C@H]2Nc3c4c(ncn3)n(cn4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)CCC2Nc3c4c(ncn3)n(cn4)C5C(C(C(O5)CO)O)O |