A1AI2
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-3-[(2~{S},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]-2-[[4-[[[(2~{S})-5-carbamimidamido-2-(hexadecanoylamino)pentanoyl]amino]methyl]phenyl]methylamino]propanoic acid |
| Formula: | C46 H75 N9 O13 |
| Formal charge: | 0 |
| Formula weight: | 962.14 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,3S)-3-{[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-2-{[(4-{[(2S)-5-carbamimidamido-2-hexadecanamidopentanamido]methyl}phenyl)methyl]amino}-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-3-[(2~{S},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]-2-[[4-[[[(2~{S})-5-carbamimidamido-2-(hexadecanoylamino)pentanoyl]amino]methyl]phenyl]methylamino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N=C(N)NCCCC(NC(=O)CCCCCCCCCCCCCCC)C(=O)NCc1ccc(cc1)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/C46H75N9O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-32(56)53-30(16-15-23-50-45(48)49)41(62)52-27-29-20-18-28(19-21-29)26-51-34(43(63)64)39(68-44-38(61)35(58)31(25-47)66-44)40-36(59)37(60)42(67-40)55-24-22-33(57)54-46(55)65/h18-22,24,30-31,34-40,42,44,51,58-61H,2-17,23,25-27,47H2,1H3,(H,52,62)(H,53,56)(H,63,64)(H4,48,49,50)(H,54,57,65)/t30-,31+,34-,35+,36-,37+,38+,39-,40-,42+,44-/m0/s1 |
| InChIKey | InChI | 1.06 | GXLIRXIWCOLNIY-DZHYAEAPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCc1ccc(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)cc1 |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCCCC(=O)N[CH](CCCNC(N)=N)C(=O)NCc1ccc(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)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(\N)/NCCC[C@@H](C(=O)NCc1ccc(cc1)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)NC(=O)CCCCCCCCCCCCCCC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)NCc1ccc(cc1)CNC(C(C2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)OC4C(C(C(O4)CN)O)O)C(=O)O |
