B6G
Summary
| Name: | (2S)-2-amino-3-methylbutanoyl (2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl hydrogen (S)-phosphate |
| Formula: | C14 H21 N6 O8 P |
| Formal charge: | 0 |
| Formula weight: | 432.326 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-amino-3-methylbutanoyl (2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl hydrogen (S)-phosphate |
| OpenEye OEToolkits | 2.0.6 | [[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-oxidanyl-phosphoryl] (2~{S})-2-azanyl-3-methyl-butanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(OC(C(C1O)O)OP(OC(=O)C(C(C)C)N)(O)=O)n2c3c(nc2)c(ncn3)N |
| InChI | InChI | 1.03 | InChI=1S/C14H21N6O8P/c1-5(2)6(15)13(23)27-29(24,25)28-14-9(22)8(21)12(26-14)20-4-19-7-10(16)17-3-18-11(7)20/h3-6,8-9,12,14,21-22H,15H2,1-2H3,(H,24,25)(H2,16,17,18)/t6-,8+,9-,12+,14-/m0/s1 |
| InChIKey | InChI | 1.03 | PJUFCHCQTYUTMG-JDUCOKCXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](N)C(=O)O[P](O)(=O)O[C@@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](N)C(=O)O[P](O)(=O)O[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)[C@@H](C(=O)OP(=O)(O)O[C@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)C(C(=O)OP(=O)(O)OC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N |
