A1AI1
Summary
| Name: | (2~{S},3~{S})-3-[(2~{S},3~{R},4~{S},5~{R})-5-(aminomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-2-[[3-[[[(2~{S})-6-azanyl-2-(hexadecanoylamino)hexanoyl]amino]methyl]phenyl]methylamino]-3-[(2~{S},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]propanoic acid |
| Formula: | C46 H75 N7 O13 |
| Formal charge: | 0 |
| Formula weight: | 934.127 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,3S)-2-{[(3-{[(2S)-6-amino-2-hexadecanamidohexanamido]methyl}phenyl)methyl]amino}-3-{[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-3-[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | (2~{S},3~{S})-3-[(2~{S},3~{R},4~{S},5~{R})-5-(aminomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-2-[[3-[[[(2~{S})-6-azanyl-2-(hexadecanoylamino)hexanoyl]amino]methyl]phenyl]methylamino]-3-[(2~{S},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCCCCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)NCc1cccc(c1)CNC(C(OC1OC(CN)C(O)C1O)C1OC(N2C=CC(=O)NC2=O)C(O)C1O)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C46H75N7O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-33(54)51-31(20-15-16-23-47)42(60)50-28-30-19-17-18-29(25-30)27-49-35(44(61)62)40(66-45-39(59)36(56)32(26-48)64-45)41-37(57)38(58)43(65-41)53-24-22-34(55)52-46(53)63/h17-19,22,24-25,31-32,35-41,43,45,49,56-59H,2-16,20-21,23,26-28,47-48H2,1H3,(H,50,60)(H,51,54)(H,61,62)(H,52,55,63)/t31-,32+,35-,36+,37-,38+,39+,40-,41-,43+,45-/m0/s1 |
| InChIKey | InChI | 1.06 | QOXTVOOYHAUVQY-YCVAMTARSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)NCc1cccc(CN[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)C(O)=O)c1 |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCCCC(=O)N[CH](CCCCN)C(=O)NCc1cccc(CN[CH]([CH](O[CH]2O[CH](CN)[CH](O)[CH]2O)[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(=O)NC4=O)C(O)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)NCc1cccc(c1)CN[C@@H]([C@@H]([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O[C@H]4[C@@H]([C@@H]([C@H](O4)CN)O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)NCc1cccc(c1)CNC(C(C2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)OC4C(C(C(O4)CN)O)O)C(=O)O |
