A1JBT
Summary
| Name: | (7~{S})-7-[(2~{S})-1-(6-azanylpurin-3-yl)propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5~{a}~{H}-pyrano[4,3-b]chromen-1-one |
| Formula: | C21 H23 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 393.439 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (7~{S})-7-[(2~{S})-1-(6-azanylpurin-3-yl)propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5~{a}~{H}-pyrano[4,3-b]chromen-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H23N5O3/c1-11(8-26-10-25-19(22)18-20(26)24-9-23-18)13-3-4-14-6-15-17(29-16(14)7-13)5-12(2)28-21(15)27/h5-6,9-11,13,16H,3-4,7-8,22H2,1-2H3/t11-,13+,16?/m1/s1 |
| InChIKey | InChI | 1.06 | GACPZBUVEBGCNP-QIAUWCJISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](Cn1cnc(N)c2ncnc12)[C@H]3CCC4=CC5=C(O[C@H]4C3)C=C(C)OC5=O |
| SMILES | CACTVS | 3.385 | C[CH](Cn1cnc(N)c2ncnc12)[CH]3CCC4=CC5=C(O[CH]4C3)C=C(C)OC5=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=CC2=C(C=C3CC[C@@H](CC3O2)[C@H](C)Cn4cnc(c-5ncnc45)N)C(=O)O1 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=CC2=C(C=C3CCC(CC3O2)C(C)Cn4cnc(c-5ncnc45)N)C(=O)O1 |
