A1IO1
Summary
| Name: | (3~{S})-3-azanyl-4-[(3~{R},4~{R},6~{S})-3-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]-4-methyl-4,6-bis(oxidanyl)azepan-1-yl]-4-oxidanylidene-butanoic acid |
| Formula: | C18 H26 N6 O7 |
| Formal charge: | 0 |
| Formula weight: | 438.435 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-3-azanyl-4-[(3~{R},4~{R},6~{S})-3-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]-4-methyl-4,6-bis(oxidanyl)azepan-1-yl]-4-oxidanylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C18H26N6O7/c1-18(31)5-9(25)6-23(15(28)10(19)4-12(26)27)7-11(18)24-8-20-14-13(24)16(29)22(3)17(30)21(14)2/h8-11,25,31H,4-7,19H2,1-3H3,(H,26,27)/t9-,10-,11+,18+/m0/s1 |
| InChIKey | InChI | 1.06 | PXCRTYLWTBRTOT-JXKOVVAVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)N(C)c2ncn([C@@H]3CN(C[C@@H](O)C[C@@]3(C)O)C(=O)[C@@H](N)CC(O)=O)c2C1=O |
| SMILES | CACTVS | 3.385 | CN1C(=O)N(C)c2ncn([CH]3CN(C[CH](O)C[C]3(C)O)C(=O)[CH](N)CC(O)=O)c2C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@]1(C[C@@H](CN(C[C@H]1n2cnc3c2C(=O)N(C(=O)N3C)C)C(=O)[C@H](CC(=O)O)N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CC(CN(CC1n2cnc3c2C(=O)N(C(=O)N3C)C)C(=O)C(CC(=O)O)N)O)O |
