Obsolete: X
Summary
Name: | 2'-DEOXY-N7-(8,9-DIHYDRO-9-HYDROXY-10-DEHYDROXY-AFLATOXIN)GUANOSINE MONOPHOSPHATE |
Formula: | C27 H27 N5 O14 P |
Formal charge: | 1 |
Formula weight: | 676.502 Da |
Component type: | DNA LINKING |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 2'-deoxy-7-[(6aS,8R,9R,9aR)-9-hydroxy-4-methoxy-1,11-dioxo-1,2,3,6a,8,9,9a,11-octahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-8-yl]guanosine 5'-(dihydrogen phosphate) |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | P(=O)(O)(O)OCC1OC(CC1O)n2c[n+](c3C(=O)NC(N)=Nc23)C8OC7Oc6cc(c5C=4CCC(=O)C=4C(Oc5c6C7C8O)=O)OC |
InChI | InChI | 1.03 | InChI=1S/C27H26N5O14P/c1-41-11-5-12-17(21-16(11)8-2-3-9(33)15(8)25(37)45-21)18-20(35)24(46-26(18)44-12)32-7-31(22-19(32)23(36)30-27(28)29-22)14-4-10(34)13(43-14)6-42-47(38,39)40/h5,7,10,13-14,18,20,24,26,34-35H,2-4,6H2,1H3,(H4-,28,29,30,36,38,39,40)/p+1/t10-,13+,14+,18+,20+,24+,26-/m0/s1 |
InChIKey | InChI | 1.03 | OBYKYKOLZOZQPE-MHRKVAGWSA-O |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2O[C@H]3O[C@H]([C@H](O)[C@H]3c2c4OC(=O)C5=C(CCC5=O)c14)[n+]6cn([C@H]7C[C@H](O)[C@@H](CO[P](O)(O)=O)O7)c8N=C(N)NC(=O)c68 |
SMILES | CACTVS | 3.385 | COc1cc2O[CH]3O[CH]([CH](O)[CH]3c2c4OC(=O)C5=C(CCC5=O)c14)[n+]6cn([CH]7C[CH](O)[CH](CO[P](O)(O)=O)O7)c8N=C(N)NC(=O)c68 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)[C@@H]5[C@H]([C@@H](O[C@@H]5O2)[n+]6cn(c7c6C(=O)NC(=N7)N)[C@H]8C[C@@H]([C@H](O8)COP(=O)(O)O)O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)C5C(C(OC5O2)[n+]6cn(c7c6C(=O)NC(=N7)N)C8CC(C(O8)COP(=O)(O)O)O)O |