7C5
Summary
| Name: | 5'-O-(2-amino-4-oxo-1,4-dihydropteridine-6-carbonyl)adenosine |
| Formula: | C17 H16 N10 O6 |
| Formal charge: | 0 |
| Formula weight: | 456.372 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-(2-amino-4-oxo-1,4-dihydropteridine-6-carbonyl)adenosine |
| OpenEye OEToolkits | 2.0.6 | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 2-azanyl-4-oxidanylidene-1~{H}-pteridine-6-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC=4Nc5ncc(C(OCC3C(O)C(C(n2cnc1c2ncnc1N)O3)O)=O)nc5C(N=4)=O |
| InChI | InChI | 1.03 | InChI=1S/C17H16N10O6/c18-11-7-13(22-3-21-11)27(4-23-7)15-10(29)9(28)6(33-15)2-32-16(31)5-1-20-12-8(24-5)14(30)26-17(19)25-12/h1,3-4,6,9-10,15,28-29H,2H2,(H2,18,21,22)(H3,19,20,25,26,30)/t6-,9-,10-,15-/m1/s1 |
| InChIKey | InChI | 1.03 | INIBCQZJBGQGDM-NCEGKOTBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)c2nc(cnc2N1)C(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45 |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)c2nc(cnc2N1)C(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1c(nc2c(n1)NC(=NC2=O)N)C(=O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1c(nc2c(n1)NC(=NC2=O)N)C(=O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O |
