VKJ
Summary
| Name: | 2'-deoxy-N-[(7R,8S,9R,10S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[pqr]tetraphen-10-yl]guanosine 5'-(dihydrogen phosphate) |
| Formula: | C30 H28 N5 O10 P |
| Formal charge: | 0 |
| Formula weight: | 649.545 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2'-deoxy-N-[(7R,8S,9R,10S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[pqr]tetraphen-10-yl]guanosine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.9.2 | [(2R,3S,5R)-3-oxidanyl-5-[6-oxidanylidene-2-[[(7R,8S,9R,10S)-7,8,9-tris(oxidanyl)-7,8,9,10-tetrahydrobenzo[a]pyren-10-yl]amino]-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC8OC(n7cnc6c7N=C(NC3c2c5c1c4c(ccc1cc2C(O)C(O)C3O)cccc4cc5)NC6=O)CC8O |
| InChI | InChI | 1.03 | InChI=1S/C30H28N5O10P/c36-17-9-19(45-18(17)10-44-46(41,42)43)35-11-31-24-28(35)33-30(34-29(24)40)32-23-22-15-7-6-13-3-1-2-12-4-5-14(21(15)20(12)13)8-16(22)25(37)27(39)26(23)38/h1-8,11,17-19,23,25-27,36-39H,9-10H2,(H2,41,42,43)(H2,32,33,34,40)/t17-,18+,19+,23-,25+,26+,27-/m0/s1 |
| InChIKey | InChI | 1.03 | IKLPJCZKMODXAH-KCAXFQNZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)N[C@@H]4[C@@H](O)[C@@H](O)[C@H](O)c5cc6ccc7cccc8ccc(c45)c6c78 |
| SMILES | CACTVS | 3.385 | O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)N[CH]4[CH](O)[CH](O)[CH](O)c5cc6ccc7cccc8ccc(c45)c6c78 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc2ccc3cc4c(c5c3c2c(c1)cc5)[C@@H]([C@H]([C@H]([C@@H]4O)O)O)NC6=Nc7c(ncn7[C@H]8C[C@@H]([C@H](O8)COP(=O)(O)O)O)C(=O)N6 |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C(C(C(C4O)O)O)NC6=Nc7c(ncn7C8CC(C(O8)COP(=O)(O)O)O)C(=O)N6 |
