MF6
Summary
| Name: | (1S,3R,4R,6R,9S,11R,14R,15S,16R,18R)-4-(6-amino-9H-purin-9-yl)-9,11,15,16,18-pentahydroxy-2,5,8,10,12,17-hexaoxa-9lambda~5~,11lambda~5~-diphosphatricyclo[12.2.1.1~3,6~]octadecane-9,11-dione |
| Synonyms: | 1'-2' gcADPR |
| Formula: | C15 H21 N5 O13 P2 |
| Formal charge: | 0 |
| Formula weight: | 541.3 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,3R,4R,6R,9S,11R,14R,15S,16R,18R)-4-(6-amino-9H-purin-9-yl)-9,11,15,16,18-pentahydroxy-2,5,8,10,12,17-hexaoxa-9lambda~5~,11lambda~5~-diphosphatricyclo[12.2.1.1~3,6~]octadecane-9,11-dione |
| OpenEye OEToolkits | 2.0.7 | (1~{S},3~{R},4~{R},6~{R},14~{R},15~{S},16~{R},18~{R})-4-(6-aminopurin-9-yl)-9,11-bis(oxidanyl)-9,11-bis(oxidanylidene)-2,5,8,10,12,17-hexaoxa-9$l^{5},11$l^{5}-diphosphatricyclo[12.2.1.1^{3,6}]octadecane-15,16,18-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OP(=O)(O)OCC3OC(OC1C2O)C(O)C3O |
| InChI | InChI | 1.03 | InChI=1S/C15H21N5O13P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-11-9(22)6(30-14)2-29-35(26,27)33-34(24,25)28-1-5-8(21)10(23)15(31-5)32-11/h3-6,8-11,14-15,21-23H,1-2H2,(H,24,25)(H,26,27)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1 |
| InChIKey | InChI | 1.03 | FWMYLCHFFTZWAN-ZQSHOCFMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@@H](O[C@@H]3[C@@H]4O)[C@H](O)[C@@H]5O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH](O[CH]3[CH]4O)[CH](O)[CH]5O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)O4)O)O)O)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)C3C4C(C(O3)COP(=O)(OP(=O)(OCC5C(C(C(O5)O4)O)O)O)O)O)N |
