5MX
Summary
| Name: | benzyl (2-{[(2-amino-4-oxo-3,4-dihydropteridin-7-yl)carbonyl]amino}ethyl)carbamate |
| Formula: | C17 H17 N7 O4 |
| Formal charge: | 0 |
| Formula weight: | 383.361 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | benzyl (2-{[(2-amino-4-oxo-3,4-dihydropteridin-7-yl)carbonyl]amino}ethyl)carbamate |
| OpenEye OEToolkits | 1.7.6 | (phenylmethyl) N-[2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]ethyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OCc1ccccc1)NCCNC(=O)c2nc3N=C(N)NC(=O)c3nc2 |
| InChI | InChI | 1.03 | InChI=1S/C17H17N7O4/c18-16-23-13-12(15(26)24-16)21-8-11(22-13)14(25)19-6-7-20-17(27)28-9-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,19,25)(H,20,27)(H3,18,22,23,24,26) |
| InChIKey | InChI | 1.03 | FJTRYGAGSOPOQZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2nc(cnc2C(=O)N1)C(=O)NCCNC(=O)OCc3ccccc3 |
| SMILES | CACTVS | 3.385 | NC1=Nc2nc(cnc2C(=O)N1)C(=O)NCCNC(=O)OCc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)COC(=O)NCCNC(=O)c2cnc3c(n2)N=C(NC3=O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)COC(=O)NCCNC(=O)c2cnc3c(n2)N=C(NC3=O)N |
