HCE
Summary
| Name: | {(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-hydroxypyrrolidin-3-yl}-L-methionine |
| Synonyms: | homocysteine-DADMe-Immucillin-A |
| Formula: | C16 H24 N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 380.465 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {(3S,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-hydroxypyrrolidin-3-yl}-L-methionine |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-azanyl-4-[[(3S,4R)-1-[(4-azanyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-oxidanyl-pyrrolidin-3-yl]methylsulfanyl]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N)CCSCC3CN(Cc2cnc1c2ncnc1N)CC3O |
| InChI | InChI | 1.03 | InChI=1S/C16H24N6O3S/c17-11(16(24)25)1-2-26-7-10-5-22(6-12(10)23)4-9-3-19-14-13(9)20-8-21-15(14)18/h3,8,10-12,19,23H,1-2,4-7,17H2,(H,24,25)(H2,18,20,21)/t10-,11+,12+/m1/s1 |
| InChIKey | InChI | 1.03 | DQWJHDQQDUJDLQ-WOPDTQHZSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@@H](CCSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c(N)ncnc23)C(O)=O |
| SMILES | CACTVS | 3.370 | N[CH](CCSC[CH]1CN(C[CH]1O)Cc2c[nH]c3c(N)ncnc23)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1c(c2c([nH]1)c(ncn2)N)CN3C[C@@H]([C@H](C3)O)CSCC[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1c(c2c([nH]1)c(ncn2)N)CN3CC(C(C3)O)CSCCC(C(=O)O)N |
