A1C9F
Summary
| Name: | 5'-O-({4-[(5-{4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanamido}pentyl)(hydroxy)amino]-4-oxobutanoyl}sulfamoyl)adenosine |
| Formula: | C28 H46 N10 O12 S |
| Formal charge: | 0 |
| Formula weight: | 746.79 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 5'-O-({4-[(5-{4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanamido}pentyl)(hydroxy)amino]-4-oxobutanoyl}sulfamoyl)adenosine |
| OpenEye OEToolkits | 3.1.0.0 | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[4-[5-[[4-[5-azanylpentyl(oxidanyl)amino]-4-oxidanylidene-butanoyl]amino]pentyl-oxidanyl-amino]-4-oxidanylidene-butanoyl]sulfamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NS(=O)(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C28H46N10O12S/c29-11-3-1-5-13-37(45)21(41)9-7-19(39)31-12-4-2-6-14-38(46)22(42)10-8-20(40)35-51(47,48)49-15-18-24(43)25(44)28(50-18)36-17-34-23-26(30)32-16-33-27(23)36/h16-18,24-25,28,43-46H,1-15,29H2,(H,31,39)(H,35,40)(H2,30,32,33)/t18-,24-,25-,28-/m1/s1 |
| InChIKey | InChI | 1.06 | DTAWWDRDFOIVCY-JYQADIQDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.385 | NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O)O)N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O)O)N |
