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PDBeChem : Molecule Descriptors
Molecule : UD0
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C25H34N5O22P3/c1-9-17(33)12(11(5-26-9)7-47-53(40,41)42)6-27-15-16(28-10(2)31)24(50-21(19(15)35)23(37)38)51-55(45,46)52-54(43,44)48-8-13-18(34)20(36)22(49-13)30-4-3-14(32)29-25(30)39/h3-6,13,15-16,18-22,24,33-36H,7-8H2,1-2H3,(H,28,31)(H,37,38)(H,43,44)(H,45,46)(H,29,32,39)(H2,40,41,42)/b27-6+/t13-,15+,16+,18-,19-,20-,21-,22+,24+/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
IGKBPIFLZAFLLV-VUZHIUKYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC4OC(C(=O)O)C(O)C(/N=C/c3c(cnc(c3O)C)COP(=O)(O)O)C4NC(=O)C)O)O |
4 |
SMILES
|
CACTVS |
3.370 |
CC(=O)N[CH]1[CH](O[CH]([CH](O)[CH]1N=Cc2c(O)c(C)ncc2CO[P](O)(O)=O)C(O)=O)O[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(=O)NC4=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.0 |
Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2C(C(OC(C2O)C(=O)O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)NC(=O)C)O |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
CC(=O)N[C@H]1[C@H](O[C@@H]([C@@H](O)[C@@H]1N=Cc2c(O)c(C)ncc2CO[P](O)(O)=O)C(O)=O)O[P](O)(=O)O[P](O)(=O)OC[C@@H]3O[C@H]([C@@H](O)[C@H]3O)N4C=CC(=O)NC4=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O)C(=O)O)O[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3[C@@H]([C@@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)NC(=O)C)O |
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