F7K
Summary
Name: | 2-azanyl-9-[(1~{S},2~{R},4~{S},6~{S},8~{R})-2,6-bis(oxidanyl)-9-oxatricyclo[4.3.0.0^{2,4}]nonan-8-yl]-1~{H}-purin-6-one |
Formula: | C13 H15 N5 O4 |
Formal charge: | 0 |
Formula weight: | 305.289 Da |
Component type: | DNA linking |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.6 | 2-azanyl-9-[(1~{S},2~{R},4~{S},6~{S},8~{R})-2,6-bis(oxidanyl)-9-oxatricyclo[4.3.0.0^{2,4}]nonan-8-yl]-1~{H}-purin-6-one |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C13H15N5O4/c14-11-16-8-7(9(19)17-11)15-4-18(8)6-3-12(20)1-5-2-13(5,21)10(12)22-6/h4-6,10,20-21H,1-3H2,(H3,14,16,17,19)/t5-,6-,10+,12+,13-/m1/s1 |
InChIKey | InChI | 1.03 | AFXULUSIHCQUMJ-CFFIBIDHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@@]4(O)C[C@@H]5C[C@]5(O)[C@H]4O3 |
SMILES | CACTVS | 3.385 | NC1=Nc2n(cnc2C(=O)N1)[CH]3C[C]4(O)C[CH]5C[C]5(O)[CH]4O3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1nc2c(n1[C@H]3C[C@]4(C[C@@H]5C[C@@]5([C@H]4O3)O)O)N=C(NC2=O)N |
SMILES | OpenEye OEToolkits | 2.0.6 | c1nc2c(n1C3CC4(CC5CC5(C4O3)O)O)N=C(NC2=O)N |