UY6
(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-(phenylmethyl)purin-8-yl]prop-2-ynyl-methyl-amino]methyl]oxolane-3,4-diol
| Created: | 2023-09-07 |
| Last modified: | 2025-03-19 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 67 |
| Chiral Atom Count | 4 |
| Bond Count | 72 |
| Aromatic Bond Count | 26 |
Chemical Component Summary | |
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| Name | (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-(phenylmethyl)purin-8-yl]prop-2-ynyl-methyl-amino]methyl]oxolane-3,4-diol |
| Systematic Name (OpenEye OEToolkits) | (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-(phenylmethyl)purin-8-yl]prop-2-ynyl-methyl-amino]methyl]oxolane-3,4-diol |
| Formula | C26 H27 N11 O3 |
| Molecular Weight | 541.564 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | CN(CC#Cc1nc2c(N)ncnc2n1Cc3ccccc3)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(CC#Cc1nc2c(ncnc2n1Cc3ccccc3)N)CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O |
| Canonical SMILES | CACTVS | 3.385 | CN(CC#Cc1nc2c(N)ncnc2n1Cc3ccccc3)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CN(CC#Cc1nc2c(ncnc2n1Cc3ccccc3)N)C[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O |
| InChI | InChI | 1.06 | InChI=1S/C26H27N11O3/c1-35(11-16-20(38)21(39)26(40-16)37-14-33-18-22(27)29-12-31-24(18)37)9-5-8-17-34-19-23(28)30-13-32-25(19)36(17)10-15-6-3-2-4-7-15/h2-4,6-7,12-14,16,20-21,26,38-39H,9-11H2,1H3,(H2,27,29,31)(H2,28,30,32)/t16-,20-,21-,26-/m1/s1 |
| InChIKey | InChI | 1.06 | ZVDFDXJRBXGTOT-RRQFZRKBSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 172876304 |
