Q1V
Summary
| Name: | 2-amino-3-[(R)-{[(3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}(hydroxy)phosphoryl]-1-[(S)-{[(3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}(hydroxy)phosphoryl]-1H-imidazol-3-ium |
| Formula: | C21 H26 N13 O12 P2 |
| Formal charge: | 1 |
| Formula weight: | 714.459 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-amino-3-[(R)-{[(3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}(hydroxy)phosphoryl]-1-[(S)-{[(3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}(hydroxy)phosphoryl]-1H-imidazol-3-ium |
| OpenEye OEToolkits | 2.0.7 | [2-azanyl-3-[[(3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-oxidanyl-oxolan-3-yl]oxy-oxidanyl-phosphoryl]imidazol-1-ium-1-yl]-[(3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-oxidanyl-oxolan-3-yl]oxy-phosphinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OP([n+]4c(n(P(O)(OC1COC(C1O)n2c3c(nc2)C(NC(N)=N3)=O)=O)cc4)N)(OC5C(C(OC5)n7c6N=C(N)NC(=O)c6nc7)O)=O |
| InChI | InChI | 1.03 | InChI=1S/C21H25N13O12P2/c22-19-27-13-9(15(37)29-19)25-5-31(13)17-11(35)7(3-43-17)45-47(39,40)33-1-2-34(21(33)24)48(41,42)46-8-4-44-18(12(8)36)32-6-26-10-14(32)28-20(23)30-16(10)38/h1-2,5-8,11-12,17-18,24,35-36H,3-4H2,(H8,22,23,27,28,29,30,37,38,39,40,41,42)/p+1/t7-,8-,11+,12+,17+,18+/m0/s1 |
| InChIKey | InChI | 1.03 | ZVPUVGSJWNSRDP-QIHYXNHISA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2n(cnc2C(=O)N1)[C@@H]3OC[C@H](O[P](O)(=O)n4cc[n+](c4N)[P](O)(=O)O[C@H]5CO[C@H]([C@@H]5O)n6cnc7C(=O)NC(=Nc67)N)[C@H]3O |
| SMILES | CACTVS | 3.385 | NC1=Nc2n(cnc2C(=O)N1)[CH]3OC[CH](O[P](O)(=O)n4cc[n+](c4N)[P](O)(=O)O[CH]5CO[CH]([CH]5O)n6cnc7C(=O)NC(=Nc67)N)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c[n+](c(n1P(=O)(O)O[C@H]2CO[C@H]([C@@H]2O)n3cnc4c3N=C(NC4=O)N)N)P(=O)(O)O[C@H]5CO[C@H]([C@@H]5O)n6cnc7c6N=C(NC7=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c[n+](c(n1P(=O)(O)OC2COC(C2O)n3cnc4c3N=C(NC4=O)N)N)P(=O)(O)OC5COC(C5O)n6cnc7c6N=C(NC7=O)N |
