9SY
Summary
Name: | [(2R,3S,4R,5R)-5-[6-azanyl-1-(phenylmethyl)purin-1-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
Synonyms: | 1-benzyl-adenosine derivative |
Formula: | C17 H21 N5 O7 P |
Formal charge: | 1 |
Formula weight: | 438.352 Da |
Component type: | RNA linking |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-1-(phenylmethyl)purin-1-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.06 | InChI=1S/C17H20N5O7P/c18-15-12-16(20-8-21(15)6-10-4-2-1-3-5-10)22(9-19-12)17-14(24)13(23)11(29-17)7-28-30(25,26)27/h1-5,8-9,11,13-14,17-18,23-24H,6-7H2,(H2,25,26,27)/p+1/t11-,13-,14-,17-/m1/s1 |
InChIKey | InChI | 1.06 | KJQXIIOGOTYLOM-LSCFUAHRSA-O |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1c2ncn([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c2nc[n+]1Cc4ccccc4 |
SMILES | CACTVS | 3.385 | Nc1c2ncn([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c2nc[n+]1Cc4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C[n+]2cnc3c(c2N)ncn3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C[n+]2cnc3c(c2N)ncn3C4C(C(C(O4)COP(=O)(O)O)O)O |