LRM
Summary
| Name: | 2-amino-9-[(2R,3R,4S,5R)-5-({[(R)-{[(R)-{[(S)-({(2R,3R,4R,5R)-3-{[(R)-{[(2R,3R,4R,5R)-3-{[(S)-{[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-{[(S)-hydroxy{[(2R,3R,4R,5R)-3-hydroxy-4-methoxy-5-(3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methoxy}phosphoryl]oxy}-4-methoxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}-5-(6-amino-9H-purin-9-yl)-4-methoxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}-5-[6-(dimethylamino)-9H-purin-9-yl]-4-methoxytetrahydrofuran-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl]-7-methyl-6-oxo-6,9-dihydro-3H-purin-7-ium |
| Formula: | C56 H79 N20 O38 P6 |
| Formal charge: | 1 |
| Formula weight: | 1826.18 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-amino-9-[(2R,3R,4S,5R)-5-({[(R)-{[(R)-{[(S)-({(2R,3R,4R,5R)-3-{[(R)-{[(2R,3R,4R,5R)-3-{[(S)-{[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-{[(S)-hydroxy{[(2R,3R,4R,5R)-3-hydroxy-4-methoxy-5-(3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methoxy}phosphoryl]oxy}-4-methoxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}-5-(6-amino-9H-purin-9-yl)-4-methoxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}-5-[6-(dimethylamino)-9H-purin-9-yl]-4-methoxytetrahydrofuran-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl]-7-methyl-6-oxo-6,9-dihydro-3H-purin-7-ium (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-2-[[[(2~{R},3~{R},4~{R},5~{R})-2-[[[[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-3~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-5-[6-(dimethylamino)purin-9-yl]-4-methoxy-oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-methoxy-oxolan-3-yl] [(2~{R},3~{R},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-methoxy-3-[[(2~{R},3~{R},4~{R},5~{R})-4-methoxy-5-[3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxolan-2-yl]methyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CN(c1ncnc2n(cnc12)C6C(C(C(COP(OP(OP(OCC3C(O)C(O)C(O3)n5c4NC(N)=NC(c4[n+](c5)C)=O)(O)=O)(O)=O)(=O)O)O6)OP(=O)(O)OCC9C(C(C(n8cnc7c(N)ncnc78)O9)OC)OP(O)(OCC%11C(C(OC)C(N%10C(=O)N=C(N)C=C%10)O%11)OP(=O)(OCC%12OC(C(OC)C%12O)N%13C=CC(N(C%13=O)C)=O)O)=O)OC)C |
| InChI | InChI | 1.03 | InChI=1S/C56H78N20O38P6/c1-69(2)44-31-46(63-19-61-44)75(21-65-31)53-42(99-8)38(27(109-53)17-104-119(92,93)114-120(94,95)113-118(90,91)103-13-23-33(78)35(80)49(105-23)76-22-70(3)32-47(76)67-54(59)68-48(32)81)112-117(88,89)102-16-26-37(41(98-7)52(108-26)74-20-64-30-43(58)60-18-62-45(30)74)111-116(86,87)101-15-25-36(40(97-6)51(107-25)72-11-9-28(57)66-55(72)82)110-115(84,85)100-14-24-34(79)39(96-5)50(106-24)73-12-10-29(77)71(4)56(73)83/h9-12,18-27,33-42,49-53,78-80H,13-17H2,1-8H3,(H12-,57,58,59,60,62,66,67,68,81,82,84,85,86,87,88,89,90,91,92,93,94,95)/p+1/t23-,24-,25-,26-,27-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,49-,50-,51-,52-,53-/m1/s1 |
| InChIKey | InChI | 1.03 | LXUOPLSSKHEGET-DYPPLJCPSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(=O)O[C@@H]2[C@@H](CO[P](O)(=O)O[C@@H]3[C@@H](CO[P](O)(=O)O[C@@H]4[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6c[n+](C)c7C(=O)N=C(N)Nc67)O[C@H]([C@@H]4OC)n8cnc9c(ncnc89)N(C)C)O[C@H]([C@@H]3OC)n%10cnc%11c(N)ncnc%10%11)O[C@H]([C@@H]2OC)N%12C=CC(=NC%12=O)N)O[C@H]1N%13C=CC(=O)N(C)C%13=O |
| SMILES | CACTVS | 3.385 | CO[CH]1[CH](O)[CH](CO[P](O)(=O)O[CH]2[CH](CO[P](O)(=O)O[CH]3[CH](CO[P](O)(=O)O[CH]4[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O)n6c[n+](C)c7C(=O)N=C(N)Nc67)O[CH]([CH]4OC)n8cnc9c(ncnc89)N(C)C)O[CH]([CH]3OC)n%10cnc%11c(N)ncnc%10%11)O[CH]([CH]2OC)N%12C=CC(=NC%12=O)N)O[CH]1N%13C=CC(=O)N(C)C%13=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[n+]1cn(c2c1C(=O)N=C(N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N(C)C)OC)OP(=O)(O)OC[C@@H]7[C@H]([C@H]([C@@H](O7)n8cnc9c8ncnc9N)OC)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=NC1=O)N)OC)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)N(C1=O)C)OC)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C[n+]1cn(c2c1C(=O)N=C(N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N(C)C)OC)OP(=O)(O)OCC7C(C(C(O7)n8cnc9c8ncnc9N)OC)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=NC1=O)N)OC)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=O)N(C1=O)C)OC)O)O)O |
