LVR
Summary
| Name: | 1-{[2-({6-[(2-aminoethyl)amino]-5,10-dioxo-5,10-dihydrobenzo[g]isoquinolin-9-yl}amino)ethyl]amino}-1,2-dideoxy-5-O-(dihydroxyphosphanyl)-L-threo-pentitol |
| Formula: | C22 H30 N5 O8 P |
| Formal charge: | 0 |
| Formula weight: | 523.476 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-{[2-({6-[(2-aminoethyl)amino]-5,10-dioxo-5,10-dihydrobenzo[g]isoquinolin-9-yl}amino)ethyl]amino}-1,2-dideoxy-5-O-phosphono-L-threo-pentitol |
| OpenEye OEToolkits | 2.0.7 | [(2~{S},3~{S})-5-[2-[[6-(2-azanylethylamino)-5,10-bis(oxidanylidene)benzo[g]isoquinolin-9-yl]amino]ethylamino]-2,3-bis(oxidanyl)pentyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC(O)C(O)CCNCCNc1ccc(NCCN)c2c1C(=O)c1cnccc1C2=O |
| InChI | InChI | 1.06 | InChI=1S/C22H30N5O8P/c23-5-8-26-15-1-2-16(20-19(15)21(30)13-3-6-25-11-14(13)22(20)31)27-10-9-24-7-4-17(28)18(29)12-35-36(32,33)34/h1-3,6,11,17-18,24,26-29H,4-5,7-10,12,23H2,(H2,32,33,34)/t17-,18-/m0/s1 |
| InChIKey | InChI | 1.06 | BJAOHGRBCOQHHR-ROUUACIJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCNc1ccc(NCCNCC[C@H](O)[C@@H](O)CO[P](O)(O)=O)c2C(=O)c3cnccc3C(=O)c12 |
| SMILES | CACTVS | 3.385 | NCCNc1ccc(NCCNCC[CH](O)[CH](O)CO[P](O)(O)=O)c2C(=O)c3cnccc3C(=O)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c2c(c1NCCN)C(=O)c3ccncc3C2=O)NCCNCC[C@@H]([C@H](COP(=O)(O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c2c(c1NCCN)C(=O)c3ccncc3C2=O)NCCNCCC(C(COP(=O)(O)O)O)O |
