JG6
Summary
| Name: | {3-[(2S,4R)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl}phosphonic acid |
| Formula: | C13 H19 N6 O6 P |
| Formal charge: | 0 |
| Formula weight: | 386.3 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {3-[(2S,4R)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl}phosphonic acid |
| OpenEye OEToolkits | 2.0.7 | [3-[(2~{S},4~{R})-4-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxidanylidene-propyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(CCP(=O)(O)O)N1CC(CC1CO)n1cnc2c1N=C(N)NC2=O |
| InChI | InChI | 1.06 | InChI=1S/C13H19N6O6P/c14-13-16-11-10(12(22)17-13)15-6-19(11)7-3-8(5-20)18(4-7)9(21)1-2-26(23,24)25/h6-8,20H,1-5H2,(H2,23,24,25)(H3,14,16,17,22)/t7-,8+/m1/s1 |
| InChIKey | InChI | 1.06 | BDQWSUFOTXTHGI-SFYZADRCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2n(cnc2C(=O)N1)[C@@H]3C[C@@H](CO)N(C3)C(=O)CC[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](CO)N(C3)C(=O)CC[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc2c(n1[C@@H]3C[C@H](N(C3)C(=O)CCP(=O)(O)O)CO)N=C(NC2=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc2c(n1C3CC(N(C3)C(=O)CCP(=O)(O)O)CO)N=C(NC2=O)N |
