OZP
Summary
| Name: | 9-(5-{[(3S)-3-amino-3-carboxypropyl][3-(3-carbamoylphenyl)propyl]amino}-5-deoxy-alpha-D-ribofuranosyl)-9H-purin-6-amine |
| Formula: | C24 H32 N8 O6 |
| Formal charge: | 0 |
| Formula weight: | 528.561 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 9-(5-{[(3S)-3-amino-3-carboxypropyl][3-(3-carbamoylphenyl)propyl]amino}-5-deoxy-alpha-D-ribofuranosyl)-9H-purin-6-amine |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-4-[3-(3-aminocarbonylphenyl)propyl-[[(2~{R},3~{S},4~{R},5~{S})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]amino]-2-azanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c12c(ncnc1n(cn2)C4C(C(C(CN(CCC(N)C(O)=O)CCCc3cccc(c3)C(N)=O)O4)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C24H32N8O6/c25-15(24(36)37)6-8-31(7-2-4-13-3-1-5-14(9-13)21(27)35)10-16-18(33)19(34)23(38-16)32-12-30-17-20(26)28-11-29-22(17)32/h1,3,5,9,11-12,15-16,18-19,23,33-34H,2,4,6-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16+,18+,19+,23-/m0/s1 |
| InChIKey | InChI | 1.03 | VSETVFOQAVXGIV-LWXSJTDASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCN(CCCc1cccc(c1)C(N)=O)C[C@H]2O[C@@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CCN(CCCc1cccc(c1)C(N)=O)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C(=O)N)CCCN(CC[C@@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@H](O2)n3cnc4c3ncnc4N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C(=O)N)CCCN(CCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O |
