F4I
Summary
| Name: | (2~{S})-2-[[(2~{S})-2-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[2,4,8-tris(oxidanylidene)-1,9-dihydropyrimido[4,5-b]quinolin-10-yl]pentoxy]phosphoryl]oxypropanoyl]amino]pentanedioic acid |
| Synonyms: | Coeznyme F420-1 |
| Formula: | C24 H29 N4 O15 P |
| Formal charge: | 0 |
| Formula weight: | 644.479 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-[(2S)-2-{[(R)-hydroxy({(2R,3S,4S)-2,3,4-trihydroxy-5-[(5aP)-2,4,8-trioxo-1,3,4,8-tetrahydropyrimido[4,5-b]quinolin-10(2H)-yl]pentyl}oxy)phosphoryl]oxy}propanamido]pentanedioic acid (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[(2~{S})-2-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[2,4,8-tris(oxidanylidene)-1~{H}-pyrimido[4,5-b]quinolin-10-yl]pentoxy]phosphoryl]oxypropanoyl]amino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(CCC(=O)O)NC(=O)C(C)OP(=O)(O)OCC(O)C(O)C(O)CN1C=2NC(=O)NC(=O)C=2C=C2C=CC(=O)C=C21 |
| InChI | InChI | 1.03 | InChI=1S/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,30-31,34H,4-5,8-9H2,1H3,(H,25,35)(H,32,33)(H,37,38)(H,40,41)(H2,26,27,36,39)/t10-,14-,16-,17+,19-/m0/s1 |
| InChIKey | InChI | 1.03 | RSZBQCOVWYZBFJ-LADHFWMSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](O[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=C(C=C3C=CC(=O)C=C13)C(=O)NC(=O)N2)C(=O)N[C@@H](CCC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](O[P](O)(=O)OC[CH](O)[CH](O)[CH](O)CN1C2=C(C=C3C=CC(=O)C=C13)C(=O)NC(=O)N2)C(=O)N[CH](CCC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1C2=CC(=O)C=CC2=CC3=C1NC(=O)NC3=O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(=O)NC(CCC(=O)O)C(=O)O)OP(=O)(O)OCC(C(C(CN1C2=CC(=O)C=CC2=CC3=C1NC(=O)NC3=O)O)O)O |
