IOT
Summary
| Name: | ARGININE-N-METHYLCARBONYL PHOSPHORIC ACID 5'-ADENOSINE ESTER |
| Formula: | C18 H28 N9 O10 P |
| Formal charge: | 0 |
| Formula weight: | 561.443 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3R,8S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-8-(3-carbamimidamidopropyl)-3-hydroxy-5-oxo-2,4-dioxa-7-aza-3-phosphanonan-9-oic acid 3-oxide (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-2-oxo-ethyl]amino]-5-carbamimidamido-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NCC(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CCCNC(=[N@H])N |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=N)NCCC[C@H](NCC(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O |
| SMILES | CACTVS | 3.341 | NC(=N)NCCC[CH](NCC(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OC(=O)CN[C@@H](CCCNC(=N)N)C(=O)O)O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)CNC(CCCNC(=N)N)C(=O)O)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C18H28N9O10P/c19-14-11-15(25-6-24-14)27(7-26-11)16-13(30)12(29)9(36-16)5-35-38(33,34)37-10(28)4-23-8(17(31)32)2-1-3-22-18(20)21/h6-9,12-13,16,23,29-30H,1-5H2,(H,31,32)(H,33,34)(H2,19,24,25)(H4,20,21,22)/t8-,9+,12+,13+,16+/m0/s1 |
| InChIKey | InChI | 1.03 | PLEMKERVZBXYMR-CWPZRQPOSA-N |
