ZIV
Summary
| Name: | (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[2-[2-azanyl-9-[(2~{R},3~{R},4~{R},5~{R})-5-[bis(oxidanyl)phosphanyloxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-6-oxidanylidene-3~{H}-purin-7-yl]ethyl]amino]-2-azanyl-butanoic acid |
| Formula: | C26 H39 N12 O12 P |
| Formal charge: | -1 |
| Formula weight: | 742.635 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-amino-4-[(2-{2-amino-9-[(2R,3R,4R,5R)-5-{[(dihydroxyphosphanyl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-6-oxo-3,6,8,9-tetrahydro-7H-purin-7-yl}ethyl){[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}amino]butanoic acid (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[2-[2-azanyl-9-[(2~{R},3~{R},4~{R},5~{R})-5-[bis(oxidanyl)phosphanyloxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-6-oxidanylidene-3,8-dihydropurin-7-yl]ethyl]amino]-2-azanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N)CCN(CC1OC(n2cnc3c(N)ncnc32)C(O)C1O)CCN1CN(C2OC(COP(O)O)C(O)C2O)C=2NC(N)=NC(=O)C1=2 |
| InChI | InChI | 1.06 | InChI=1S/C26H39N12O12P/c27-10(25(44)45)1-2-35(5-11-15(39)17(41)23(49-11)37-8-32-13-19(28)30-7-31-20(13)37)3-4-36-9-38(21-14(36)22(43)34-26(29)33-21)24-18(42)16(40)12(50-24)6-48-51(46)47/h7-8,10-12,15-18,23-24,39-42,46,51H,1-6,9,27H2,(H,44,45)(H2,28,30,31)(H3,29,33,34,43)/q-1/t10-,11+,12+,15+,16-,17+,18+,23+,24+/m0/s1 |
| InChIKey | InChI | 1.06 | QKJZWHZELYFDJK-PBBDAFOISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCN(CCN1CN([C@@H]2O[C@H](CO[PH]([OH-])=O)[C@H](O)[C@H]2O)C3=C1C(=O)N=C(N)N3)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CCN(CCN1CN([CH]2O[CH](CO[PH]([OH-])=O)[CH](O)[CH]2O)C3=C1C(=O)N=C(N)N3)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)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)CN(CC[C@@H](C(=O)O)N)CCN4CN(C5=C4C(=O)N=C(N5)N)[C@H]6[C@@H]([C@H]([C@H](O6)COP(=O)[OH-])O)O)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCC(C(=O)O)N)CCN4CN(C5=C4C(=O)N=C(N5)N)C6C(C(C(O6)COP(=O)[OH-])O)O)O)O)N |
