4KP
8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[6-(triphenyl-lambda~5~-phosphanyl)hexyl]-9H-purin-6-amine
| Created: | 2015-04-01 |
| Last modified: | 2015-04-22 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 81 |
| Chiral Atom Count | 0 |
| Bond Count | 87 |
| Aromatic Bond Count | 34 |
Chemical Component Summary | |
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| Name | 8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[6-(triphenyl-lambda~5~-phosphanyl)hexyl]-9H-purin-6-amine |
| Systematic Name (OpenEye OEToolkits) | 8-[(6-iodanyl-1,3-benzodioxol-5-yl)sulfanyl]-9-[6-(triphenyl-$l^{5}-phosphanyl)hexyl]purin-6-amine |
| Formula | C36 H35 I N5 O2 P S |
| Molecular Weight | 759.639 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(ncnc2c1nc(n2CCCCCCP(c3ccccc3)(c4ccccc4)c5ccccc5)Sc6c(cc7c(c6)OCO7)I)N |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(CCCCCC[PH](c3ccccc3)(c4ccccc4)c5ccccc5)c(Sc6cc7OCOc7cc6I)nc12 |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)P(CCCCCCn2c3c(c(ncn3)N)nc2Sc4cc5c(cc4I)OCO5)(c6ccccc6)c7ccccc7 |
| Canonical SMILES | CACTVS | 3.385 | Nc1ncnc2n(CCCCCC[PH](c3ccccc3)(c4ccccc4)c5ccccc5)c(Sc6cc7OCOc7cc6I)nc12 |
| Canonical SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)P(CCCCCCn2c3c(c(ncn3)N)nc2Sc4cc5c(cc4I)OCO5)(c6ccccc6)c7ccccc7 |
| InChI | InChI | 1.03 | InChI=1S/C36H35IN5O2PS/c37-29-22-30-31(44-25-43-30)23-32(29)46-36-41-33-34(38)39-24-40-35(33)42(36)20-12-1-2-13-21-45(26-14-6-3-7-15-26,27-16-8-4-9-17-27)28-18-10-5-11-19-28/h3-11,14-19,22-24,45H,1-2,12-13,20-21,25H2,(H2,38,39,40) |
| InChIKey | InChI | 1.03 | XFZHUJRJLSACIB-UHFFFAOYSA-N |
