A1AHN
Summary
| Name: | [[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{S})-4-[[3-[2-[3-[1-[(2~{R},3~{R},4~{R},5~{S})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanylidene-pyrimidin-4-yl]sulfanyl-2-oxidanylidene-propyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate |
| Formula: | C33 H50 N9 O22 P3 S2 |
| Formal charge: | 0 |
| Formula weight: | 1081.848 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl (3S)-4-({3-[(2-{[3-({1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}sulfanyl)-2-oxopropyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | [[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{S})-4-[[3-[2-[3-[1-[(2~{R},3~{R},4~{R},5~{S})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanylidene-pyrimidin-4-yl]sulfanyl-2-oxidanylidene-propyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC1C(O)C(CO)OC1N1C=CC(=NC1=O)SCC(=O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O |
| InChI | InChI | 1.06 | InChI=1S/C33H50N9O22P3S2/c1-33(2,13-60-67(57,58)64-66(55,56)59-10-18-25(63-65(52,53)54)24(48)31(62-18)42-15-39-21-27(34)37-14-38-28(21)42)26(49)29(50)36-5-3-19(45)35-6-8-68-11-16(44)12-69-20-4-7-41(32(51)40-20)30-23(47)22(46)17(9-43)61-30/h4,7,14-15,17-18,22-26,30-31,43,46-49H,3,5-6,8-13H2,1-2H3,(H,35,45)(H,36,50)(H,55,56)(H,57,58)(H2,34,37,38)(H2,52,53,54)/t17-,18+,22-,23+,24+,25-,26+,30+,31+/m0/s1 |
| InChIKey | InChI | 1.06 | XSHNUOJAICKWRY-KAESTEPRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@H](O)C(=O)NCCC(=O)NCCSCC(=O)CSC4=NC(=O)N(C=C4)[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O |
| SMILES | CACTVS | 3.385 | CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSCC(=O)CSC4=NC(=O)N(C=C4)[CH]5O[CH](CO)[CH](O)[CH]5O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCSCC(=O)CSC4=NC(=O)N(C=C4)[C@H]5[C@@H]([C@H]([C@@H](O5)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=O)CSC4=NC(=O)N(C=C4)C5C(C(C(O5)CO)O)O)O |
