A1AT4
(2~{S},5~{R})-5-[10-[(2~{S},3~{S},4~{R})-5-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2,3,4-tris(oxidanyl)pentyl]-7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-5-yl]pyrrolidine-2-carboxylic acid
| Created: | 2024-06-03 |
| Last modified: | 2025-06-04 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 103 |
| Chiral Atom Count | 9 |
| Bond Count | 109 |
| Aromatic Bond Count | 16 |
Chemical Component Summary | |
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| Name | (2~{S},5~{R})-5-[10-[(2~{S},3~{S},4~{R})-5-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2,3,4-tris(oxidanyl)pentyl]-7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-5-yl]pyrrolidine-2-carboxylic acid |
| Systematic Name (OpenEye OEToolkits) | (2~{S},5~{R})-5-[10-[(2~{S},3~{S},4~{R})-5-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2,3,4-tris(oxidanyl)pentyl]-7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-5-yl]pyrrolidine-2-carboxylic acid |
| Formula | C32 H42 N10 O17 P2 |
| Molecular Weight | 900.68 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=C([N+]([CH]7CC[CH](N7)C(O)=O)c2cc1C)C(=O)NC(=O)[NH-]6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc2c(cc1C)[N+](C3=C(N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O)[NH-]C(=O)NC3=O)C7CCC(N7)C(=O)O |
| Canonical SMILES | CACTVS | 3.385 | Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=C([N+]([C@@H]7CC[C@H](N7)C(O)=O)c2cc1C)C(=O)NC(=O)[NH-]6 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc2c(cc1C)[N+](C3=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O)[NH-]C(=O)NC3=O)[C@@H]7CC[C@H](N7)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C32H42N10O17P2/c1-12-5-15-16(6-13(12)2)42(20-4-3-14(37-20)31(49)50)22-28(38-32(51)39-29(22)48)40(15)7-17(43)23(45)18(44)8-56-60(52,53)59-61(54,55)57-9-19-24(46)25(47)30(58-19)41-11-36-21-26(33)34-10-35-27(21)41/h5-6,10-11,14,17-20,23-25,30,37-38,43-47H,3-4,7-9H2,1-2H3,(H,49,50)(H,52,53)(H,54,55)(H2,33,34,35)(H,39,48,51)/q-1/p+1/t14-,17-,18+,19+,20+,23-,24+,25+,30+/m0/s1 |
| InChIKey | InChI | 1.06 | KGPZLGGVDVHUOI-XXWLTQMFSA-O |
