A1CTG
Summary
| Name: | [(2Z,3aS,4R,6Z,7R,10aS)-10,10-dihydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl benzoate |
| Formula: | C16 H20 N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 360.368 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | [(2Z,3aS,4R,6Z,7R,10aS)-10,10-dihydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl benzoate |
| OpenEye OEToolkits | 3.1.0.0 | [(3~{a}~{S},4~{R},10~{a}~{S})-2,6-bis(azanylidene)-10,10-bis(oxidanyl)-3,3~{a},4,5,8,9-hexahydro-1~{H}-pyrrolo[1,2-c]purin-4-yl]methyl benzoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | N=C1NC(COC(=O)c2ccccc2)C2NC(=N)NC22N1CCC2(O)O |
| InChI | InChI | 1.06 | InChI=1S/C16H20N6O4/c17-13-20-11-10(8-26-12(23)9-4-2-1-3-5-9)19-14(18)22-7-6-15(24,25)16(11,22)21-13/h1-5,10-11,24-25H,6-8H2,(H2,18,19)(H3,17,20,21)/t10-,11-,16-/m0/s1 |
| InChIKey | InChI | 1.06 | DNKMSIYVQXSQTQ-MMPTUQATSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC1(O)CCN2C(=N)N[C@@H](COC(=O)c3ccccc3)[C@@H]4NC(=N)N[C@]124 |
| SMILES | CACTVS | 3.385 | OC1(O)CCN2C(=N)N[CH](COC(=O)c3ccccc3)[CH]4NC(=N)N[C]124 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | [H]/N=C\1/N[C@H]2[C@@H](N/C(=N/[H])/N3[C@]2(N1)C(CC3)(O)O)COC(=O)c4ccccc4 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)C(=O)OCC2C3C4(C(CCN4C(=N)N2)(O)O)NC(=N)N3 |
