WXL
Summary
| Name: | [(~{Z})-4-[2-azanyl-7-[(5-chloranyl-1~{H}-indol-2-yl)methyl]-6-oxidanylidene-1~{H}-purin-9-yl]but-2-enyl]phosphonic acid |
| Formula: | C18 H19 Cl N6 O4 P |
| Formal charge: | 1 |
| Formula weight: | 449.808 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-amino-7-[(5-chloro-1H-indol-2-yl)methyl]-6-oxo-9-[(2Z)-4-phosphonobut-2-en-1-yl]-6,7-dihydro-1H-purin-9-ium |
| OpenEye OEToolkits | 2.0.7 | [(~{Z})-4-[2-azanyl-7-[(5-chloranyl-1~{H}-indol-2-yl)methyl]-6-oxidanylidene-1~{H}-purin-9-ium-9-yl]but-2-enyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)C\C=C/C[n+]1cn(Cc2cc3cc(Cl)ccc3[NH]2)c2C(=O)NC(N)=Nc21 |
| InChI | InChI | 1.06 | InChI=1S/C18H18ClN6O4P/c19-12-3-4-14-11(7-12)8-13(21-14)9-25-10-24(5-1-2-6-30(27,28)29)16-15(25)17(26)23-18(20)22-16/h1-4,7-8,10,21H,5-6,9H2,(H4-,20,22,23,26,27,28,29)/p+1/b2-1- |
| InChIKey | InChI | 1.06 | JSTMWLOUXSFOCX-UPHRSURJSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2c(n(Cc3[nH]c4ccc(Cl)cc4c3)c[n+]2C\C=C/C[P](O)(O)=O)C(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=Nc2c(n(Cc3[nH]c4ccc(Cl)cc4c3)c[n+]2CC=CC[P](O)(O)=O)C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1Cl)cc([nH]2)Cn3c[n+](c4c3C(=O)NC(=N4)N)C/C=C\CP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1Cl)cc([nH]2)Cn3c[n+](c4c3C(=O)NC(=N4)N)CC=CCP(=O)(O)O |
