YH9
({[(3aS,4R,7R,9R,10aS)-2,6-diamino-10,10-dihydroxy-9-(sulfooxy)-3a,4,9,10-tetrahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methoxy}carbonyl)sulfamic acid
| Created: | 2023-12-04 |
| Last modified: | 2025-05-07 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 47 |
| Chiral Atom Count | 4 |
| Bond Count | 49 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | ({[(3aS,4R,7R,9R,10aS)-2,6-diamino-10,10-dihydroxy-9-(sulfooxy)-3a,4,9,10-tetrahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methoxy}carbonyl)sulfamic acid |
| Systematic Name (OpenEye OEToolkits) | [(3~{a}~{S},4~{R},9~{R},10~{a}~{S})-2,6-bis(azanyl)-10,10-bis(oxidanyl)-9-sulfooxy-3~{a},4,8,9-tetrahydro-1~{H}-pyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic acid |
| Formula | C10 H17 N7 O11 S2 |
| Molecular Weight | 475.412 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(O)NC(=O)OCC1N=C(N)N2CC(OS(=O)(=O)O)C(O)(O)C32NC(N)=NC13 |
| SMILES | CACTVS | 3.385 | NC1=N[CH]2[CH](COC(=O)N[S](O)(=O)=O)N=C(N)N3C[CH](O[S](O)(=O)=O)C(O)(O)[C]23N1 |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1C(C(C23N1C(=NC(C2N=C(N3)N)COC(=O)NS(=O)(=O)O)N)(O)O)OS(=O)(=O)O |
| Canonical SMILES | CACTVS | 3.385 | NC1=N[C@H]2[C@H](COC(=O)N[S](O)(=O)=O)N=C(N)N3C[C@@H](O[S](O)(=O)=O)C(O)(O)[C@]23N1 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | C1[C@H](C([C@@]23N1C(=N[C@H]([C@@H]2N=C(N3)N)COC(=O)NS(=O)(=O)O)N)(O)O)OS(=O)(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C10H17N7O11S2/c11-6-14-5-3(2-27-8(18)16-29(21,22)23)13-7(12)17-1-4(28-30(24,25)26)10(19,20)9(5,17)15-6/h3-5,19-20H,1-2H2,(H2,12,13)(H,16,18)(H3,11,14,15)(H,21,22,23)(H,24,25,26)/t3-,4+,5-,9-/m0/s1 |
| InChIKey | InChI | 1.06 | OKSSKVHGKYJNLL-XXKOCQOQSA-N |
