6PO
Summary
Name: | 9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-propoxy-9H-purin-2-amine |
Formula: | C13 H20 N5 O7 P |
Formal charge: | 0 |
Formula weight: | 389.301 Da |
Component type: | DNA LINKING |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-propoxy-9H-purin-2-amine |
OpenEye OEToolkits | 1.7.6 | [(2R,3S,5R)-5-(2-azanyl-6-propoxy-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC3OC(n2cnc1c2nc(nc1OCCC)N)CC3O |
InChI | InChI | 1.03 | InChI=1S/C13H20N5O7P/c1-2-3-23-12-10-11(16-13(14)17-12)18(6-15-10)9-4-7(19)8(25-9)5-24-26(20,21)22/h6-9,19H,2-5H2,1H3,(H2,14,16,17)(H2,20,21,22)/t7-,8+,9+/m0/s1 |
InChIKey | InChI | 1.03 | KGDNBXAYKVVLQA-DJLDLDEBSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CCCOc1nc(N)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3 |
SMILES | CACTVS | 3.370 | CCCOc1nc(N)nc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCOc1c2c(nc(n1)N)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | CCCOc1c2c(nc(n1)N)n(cn2)C3CC(C(O3)COP(=O)(O)O)O |