T8T
Summary
Name: | 2'-deoxyguanosine-5'-O-(1-thiotriphosphate) |
Formula: | C10 H16 N5 O12 P3 S |
Formal charge: | 0 |
Formula weight: | 523.247 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 2'-deoxy-5'-O-[(R)-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}(sulfanyl)phosphoryl]guanosine |
OpenEye OEToolkits | 1.7.6 | [[(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphoryl] phosphono hydrogen phosphate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=P(O)(O)OP(=O)(O)OP(=O)(S)OCC3OC(n1cnc2c1NC(=NC2=O)N)CC3O |
InChI | InChI | 1.03 | InChI=1S/C10H16N5O12P3S/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(25-6)2-24-30(23,31)27-29(21,22)26-28(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,31)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+,30+/m0/s1 |
InChIKey | InChI | 1.03 | IOCRYHATDKHWPM-KUFCIHQDSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](S)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)c2N1 |
SMILES | CACTVS | 3.385 | NC1=NC(=O)c2ncn([CH]3C[CH](O)[CH](CO[P](S)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)c2N1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(OP(=O)(O)OP(=O)(O)O)S)O)NC(=NC2=O)N |
SMILES | OpenEye OEToolkits | 1.7.6 | c1nc2c(n1C3CC(C(O3)COP(=O)(OP(=O)(O)OP(=O)(O)O)S)O)NC(=NC2=O)N |