0XU
Summary
Name: | (2S,5S,6E)-2,5-diamino-6-[(3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxydihydrofuran-2(3H)-ylidene]hexanoic acid |
Formula: | C15 H21 N7 O5 |
Formal charge: | 0 |
Formula weight: | 379.371 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (2S,5S,6E)-2,5-diamino-6-[(3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxydihydrofuran-2(3H)-ylidene]hexanoic acid |
OpenEye OEToolkits | 1.7.6 | (2S,5S,6E)-6-[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-ylidene]-2,5-bis(azanyl)hexanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)C(N)CCC(N)\C=C3\OC(n2cnc1c(ncnc12)N)C(O)C3O |
InChI | InChI | 1.03 | InChI=1S/C15H21N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h3-7,10-11,14,23-24H,1-2,16-17H2,(H,25,26)(H2,18,19,20)/b8-3+/t6-,7-,10+,11+,14+/m0/s1 |
InChIKey | InChI | 1.03 | YNKCTZQHSHSLNN-XVIGKWCNSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | N[C@@H](CC[C@H](N)C(O)=O)\C=C1\O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
SMILES | CACTVS | 3.370 | N[CH](CC[CH](N)C(O)=O)C=C1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H](/C(=C\[C@H](CC[C@@H](C(=O)O)N)N)/O3)O)O)N |
SMILES | OpenEye OEToolkits | 1.7.6 | c1nc(c2c(n1)n(cn2)C3C(C(C(=CC(CCC(C(=O)O)N)N)O3)O)O)N |