AI5
Summary
| Name: | (2~{S})-4-[2-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethyl-[2-[(2~{R},3~{R},4~{R},5~{R})-2-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-5-[bis(oxidanyl)phosphanyloxymethyl]-4-oxidanyl-oxolan-3-yl]oxyethyl]amino]-2-azanyl-butanoic acid |
| Formula: | C26 H39 N10 O12 P |
| Formal charge: | 0 |
| Formula weight: | 714.621 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-4-[2-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethyl-[2-[(2~{R},3~{R},4~{R},5~{R})-2-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-5-[bis(oxidanyl)phosphanyloxymethyl]-4-oxidanyl-oxolan-3-yl]oxyethyl]amino]-2-azanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C26H39N10O12P/c27-12(25(40)41)1-4-34(5-2-13-17(37)19(39)23(47-13)36-11-32-16-21(29)30-10-31-22(16)36)7-8-45-20-18(38)14(9-46-49(43)44)48-24(20)35-6-3-15(28)33-26(35)42/h3,6,10-14,17-20,23-24,37-39,43-44H,1-2,4-5,7-9,27H2,(H,40,41)(H2,28,33,42)(H2,29,30,31)/t12-,13+,14+,17+,18+,19+,20+,23+,24+/m0/s1 |
| InChIKey | InChI | 1.03 | ULLGXHGXQOQQSZ-ZZLLETKTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCN(CCO[C@@H]1[C@H](O)[C@@H](COP(O)O)O[C@H]1N2C=CC(=NC2=O)N)CC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CCN(CCO[CH]1[CH](O)[CH](COP(O)O)O[CH]1N2C=CC(=NC2=O)N)CC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CCN(CC[C@@H](C(=O)O)N)CCO[C@@H]4[C@@H]([C@H](O[C@H]4N5C=CC(=NC5=O)N)COP(O)O)O)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CCN(CCC(C(=O)O)N)CCOC4C(C(OC4N5C=CC(=NC5=O)N)COP(O)O)O)O)O)N |
