DD0
Summary
Name: | 2-azanyl-6-[(1~{S},7~{S})-2,2-bis(fluoranyl)-7-oxidanyl-cycloheptyl]-4-methoxy-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one |
Formula: | C14 H18 F2 N4 O3 |
Formal charge: | 0 |
Formula weight: | 328.315 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | 2-azanyl-6-[(1~{S},7~{S})-2,2-bis(fluoranyl)-7-oxidanyl-cycloheptyl]-4-methoxy-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.06 | InChI=1S/C14H18F2N4O3/c1-23-11-9-7(18-13(17)19-11)6-20(12(9)22)10-8(21)4-2-3-5-14(10,15)16/h8,10,21H,2-6H2,1H3,(H2,17,18,19)/t8-,10-/m0/s1 |
InChIKey | InChI | 1.06 | VWSRMVWRUFUXMB-WPRPVWTQSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1nc(N)nc2CN([C@H]3[C@@H](O)CCCCC3(F)F)C(=O)c12 |
SMILES | CACTVS | 3.385 | COc1nc(N)nc2CN([CH]3[CH](O)CCCCC3(F)F)C(=O)c12 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1c2c(nc(n1)N)CN(C2=O)[C@H]3[C@H](CCCCC3(F)F)O |
SMILES | OpenEye OEToolkits | 2.0.7 | COc1c2c(nc(n1)N)CN(C2=O)C3C(CCCCC3(F)F)O |