GRD
Summary
| Name: | benzyl (S)-1-((2S,3S)-1-(3-(6-amino-9H-purin-9-yl)propylamino)-2-hydroxy-1-oxopentan-3-ylamino)-4-methyl-1-oxopentan-2-ylcarbamate |
| Formula: | C27 H38 N8 O5 |
| Formal charge: | 0 |
| Formula weight: | 554.641 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | benzyl [(1S)-1-{[(1S,2S)-3-{[3-(6-amino-9H-purin-9-yl)propyl]amino}-1-ethyl-2-hydroxy-3-oxopropyl]carbamoyl}-3-methylbutyl]carbamate (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | phenylmethyl N-[(2S)-1-[[(2S,3S)-1-[3-(6-aminopurin-9-yl)propylamino]-2-hydroxy-1-oxo-pentan-3-yl]amino]-4-methyl-1-oxo-pentan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OCc1ccccc1)NC(C(=O)NC(CC)C(O)C(=O)NCCCn2c3ncnc(c3nc2)N)CC(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@H](O)C(=O)NCCCn2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.341 | CC[CH](NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)[CH](O)C(=O)NCCCn2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@@H]([C@@H](C(=O)NCCCn1cnc2c1ncnc2N)O)NC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(C(C(=O)NCCCn1cnc2c1ncnc2N)O)NC(=O)C(CC(C)C)NC(=O)OCc3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C27H38N8O5/c1-4-19(22(36)26(38)29-11-8-12-35-16-32-21-23(28)30-15-31-24(21)35)33-25(37)20(13-17(2)3)34-27(39)40-14-18-9-6-5-7-10-18/h5-7,9-10,15-17,19-20,22,36H,4,8,11-14H2,1-3H3,(H,29,38)(H,33,37)(H,34,39)(H2,28,30,31)/t19-,20-,22-/m0/s1 |
| InChIKey | InChI | 1.03 | JADHYPXMRTWESB-ONTIZHBOSA-N |
