68Z
Summary
| Name: | 1R,2S,4R)-4-[2-azanyl-6,8-bis(oxidanylidene)-1,7-dihydropurin-9-yl]-2-oxidanyl-cyclopentyl]methyl dihydrogen phosphate |
| Formula: | C11 H16 N5 O7 P |
| Formal charge: | 0 |
| Formula weight: | 361.248 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(1R,2S,4R)-4-(2-amino-6,8-dioxo-1,6,7,8-tetrahydro-9H-purin-9-yl)-2-hydroxycyclopentyl]methyl dihydrogen phosphate |
| OpenEye OEToolkits | 1.9.2 | [(1R,2S,4R)-4-[2-azanyl-6,8-bis(oxidanylidene)-1,7-dihydropurin-9-yl]-2-oxidanyl-cyclopentyl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC3CC(N2C=1N=C(NC(=O)C=1NC2=O)N)CC3O |
| InChI | InChI | 1.03 | InChI=1S/C11H16N5O7P/c12-10-14-8-7(9(18)15-10)13-11(19)16(8)5-1-4(6(17)2-5)3-23-24(20,21)22/h4-6,17H,1-3H2,(H,13,19)(H2,20,21,22)(H3,12,14,15,18)/t4-,5-,6+/m1/s1 |
| InChIKey | InChI | 1.03 | BSPDUIDJPVHVQJ-PBXRRBTRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)C3)C(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=NC2=C(NC(=O)N2[CH]3C[CH](O)[CH](CO[P](O)(O)=O)C3)C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C1[C@H](C[C@@H]([C@H]1COP(=O)(O)O)O)N2C3=C(C(=O)NC(=N3)N)NC2=O |
| SMILES | OpenEye OEToolkits | 1.9.2 | C1C(CC(C1COP(=O)(O)O)O)N2C3=C(C(=O)NC(=N3)N)NC2=O |
