U5A
Summary
| Name: | [(2Z,3aS,4R,6Z,10aR)-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate |
| Formula: | C10 H17 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 267.288 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(2Z,3aS,4R,6Z,10aR)-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate |
| OpenEye OEToolkits | 2.0.7 | [(3~{a}~{S},4~{R},10~{a}~{R})-2,6-bis(azanylidene)-1,3,3~{a},4,5,8,9,10-octahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC(=O)OCC2C1C3(N/C(N1)=N)N(/C(N2)=N)CCC3 |
| InChI | InChI | 1.03 | InChI=1S/C10H17N7O2/c11-7-15-6-5(4-19-9(13)18)14-8(12)17-3-1-2-10(6,17)16-7/h5-6H,1-4H2,(H2,12,14)(H2,13,18)(H3,11,15,16)/t5-,6-,10+/m0/s1 |
| InChIKey | InChI | 1.03 | WSPXQONARWJOKG-JFWOZONXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)OC[C@@H]1NC(=N)N2CCC[C@@]23NC(=N)N[C@@H]13 |
| SMILES | CACTVS | 3.385 | NC(=O)OC[CH]1NC(=N)N2CCC[C]23NC(=N)N[CH]13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C\1/N[C@H]2[C@@H](N/C(=N/[H])/N3[C@]2(N1)CCC3)COC(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1CC23C(C(NC(=N)N2C1)COC(=O)N)NC(=N)N3 |
