P2J
Summary
| Name: | 9-(5-{[(3S)-3-amino-3-carboxypropyl](pentyl)amino}-5-deoxy-beta-L-arabinofuranosyl)-9H-purin-6-amine |
| Formula: | C19 H31 N7 O5 |
| Formal charge: | 0 |
| Formula weight: | 437.493 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 9-(5-{[(3S)-3-amino-3-carboxypropyl](pentyl)amino}-5-deoxy-beta-L-arabinofuranosyl)-9H-purin-6-amine |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-4-[[(2~{S},3~{R},4~{R},5~{S})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-pentyl-amino]-2-azanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2nc(N)c3ncn(C1OC(C(O)C1O)CN(CCC(C(O)=O)N)CCCCC)c3n2 |
| InChI | InChI | 1.03 | InChI=1S/C19H31N7O5/c1-2-3-4-6-25(7-5-11(20)19(29)30)8-12-14(27)15(28)18(31-12)26-10-24-13-16(21)22-9-23-17(13)26/h9-12,14-15,18,27-28H,2-8,20H2,1H3,(H,29,30)(H2,21,22,23)/t11-,12-,14-,15+,18-/m0/s1 |
| InChIKey | InChI | 1.03 | IZQBBTVZUZUZGN-VQYVRKMMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCN(CC[C@H](N)C(O)=O)C[C@@H]1O[C@@H]([C@H](O)[C@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.385 | CCCCCN(CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCN(CC[C@@H](C(=O)O)N)C[C@H]1[C@@H]([C@H]([C@H](O1)n2cnc3c2ncnc3N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCN(CCC(C(=O)O)N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O |
