XGA
Summary
Name: | 6-AMINO-3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-3,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE |
Formula: | C14 H16 N5 O7 P |
Formal charge: | 0 |
Formula weight: | 397.28 Da |
Component type: | DNA LINKING |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | 6-amino-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one |
OpenEye OEToolkits | 1.5.0 | [(2R,3S,5R)-5-(6-amino-8-oxo-7H-pyrimido[5,4-f]benzimidazol-3-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C2c3cc1ncn(c1cc3N=C(N)N2)C4OC(C(O)C4)COP(=O)(O)O |
SMILES_CANONICAL | CACTVS | 3.341 | NC1=Nc2cc3n(cnc3cc2C(=O)N1)[C@H]4C[C@H](O)[C@@H](CO[P](O)(O)=O)O4 |
SMILES | CACTVS | 3.341 | NC1=Nc2cc3n(cnc3cc2C(=O)N1)[CH]4C[CH](O)[CH](CO[P](O)(O)=O)O4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1c2c(cc3c1ncn3[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O)N=C(NC2=O)N |
SMILES | OpenEye OEToolkits | 1.5.0 | c1c2c(cc3c1ncn3C4CC(C(O4)COP(=O)(O)O)O)N=C(NC2=O)N |
InChI | InChI | 1.03 | InChI=1S/C14H16N5O7P/c15-14-17-7-2-9-8(1-6(7)13(21)18-14)16-5-19(9)12-3-10(20)11(26-12)4-25-27(22,23)24/h1-2,5,10-12,20H,3-4H2,(H2,22,23,24)(H3,15,17,18,21)/t10-,11+,12+/m0/s1 |
InChIKey | InChI | 1.03 | WZVWDCOJGSHXAJ-QJPTWQEYSA-N |