I6I
Summary
| Name: | N-{4-[4-(2-amino-4-oxo-1,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-D-gamma-glutamyl-L-gamma-glutamyl-D-glutamic acid |
| Formula: | C32 H38 F N7 O12 |
| Formal charge: | 0 |
| Formula weight: | 731.682 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{4-[4-(2-amino-4-oxo-1,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-D-gamma-glutamyl-L-gamma-glutamyl-D-glutamic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-[[(4~{S})-4-[[(4~{R})-4-[[4-[4-(2-azanyl-4-oxidanylidene-1~{H}-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluoranyl-phenyl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(CCC(=O)O)NC(=O)CCC(NC(=O)CCC(NC(=O)c1ccc(cc1F)CCCCn1ccc2NC(N)=NC(=O)c21)C(=O)O)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C32H38FN7O12/c33-18-15-16(3-1-2-13-40-14-12-19-26(40)28(46)39-32(34)38-19)4-5-17(18)27(45)37-22(31(51)52)7-10-24(42)35-20(29(47)48)6-9-23(41)36-21(30(49)50)8-11-25(43)44/h4-5,12,14-15,20-22H,1-3,6-11,13H2,(H,35,42)(H,36,41)(H,37,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H3,34,38,39,46)/t20-,21+,22+/m0/s1 |
| InChIKey | InChI | 1.06 | CLRLOXIKNFTIBU-BHDDXSALSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)c2n(CCCCc3ccc(c(F)c3)C(=O)N[C@H](CCC(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)ccc2N1 |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)c2n(CCCCc3ccc(c(F)c3)C(=O)N[CH](CCC(=O)N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)ccc2N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1CCCCn2ccc3c2C(=O)N=C(N3)N)F)C(=O)N[C@H](CCC(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1CCCCn2ccc3c2C(=O)N=C(N3)N)F)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O |
