T2P
Summary
| Name: | 3-{2,6,8-TRIOXO-9-[(2S,3R,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGEN PHOSPHATE |
| Formula: | C13 H21 N4 O11 P |
| Formal charge: | 0 |
| Formula weight: | 440.3 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1-deoxy-1-{2,6,8-trioxo-7-[3-(phosphonooxy)propyl]-1,2,3,6,7,8-hexahydro-9H-purin-9-yl}-D-xylitol |
| OpenEye OEToolkits | 1.5.0 | 3-[2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-3H-purin-7-yl]propyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1C2=C(NC(=O)N1)N(C(=O)N2CCCOP(=O)(O)O)CC(O)C(O)C(O)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | OC[C@@H](O)[C@H](O)[C@@H](O)CN1C(=O)N(CCCO[P](O)(O)=O)C2=C1NC(=O)NC2=O |
| SMILES | CACTVS | 3.341 | OC[CH](O)[CH](O)[CH](O)CN1C(=O)N(CCCO[P](O)(O)=O)C2=C1NC(=O)NC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C(CN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@@H]([C@H]([C@@H](CO)O)O)O)COP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(CN1C2=C(NC(=O)NC2=O)N(C1=O)CC(C(C(CO)O)O)O)COP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C13H21N4O11P/c18-5-7(20)9(21)6(19)4-17-10-8(11(22)15-12(23)14-10)16(13(17)24)2-1-3-28-29(25,26)27/h6-7,9,18-21H,1-5H2,(H2,25,26,27)(H2,14,15,22,23)/t6-,7+,9+/m0/s1 |
| InChIKey | InChI | 1.03 | KPHFGOGGKPGLTM-LKEWCRSYSA-N |
