7D5
Summary
Name: | [(2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methyl dihydrogen phosphate |
Synonyms: | oxetanocin A monophosphate |
Formula: | C10 H14 N5 O6 P |
Formal charge: | 0 |
Formula weight: | 331.222 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | [(2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methyl dihydrogen phosphate |
OpenEye OEToolkits | 2.0.6 | [(2~{S},3~{R},4~{R})-4-(6-aminopurin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c1nc(c2c(n1)n(cn2)C3C(C(COP(O)(=O)O)O3)CO)N |
InChI | InChI | 1.03 | InChI=1S/C10H14N5O6P/c11-8-7-9(13-3-12-8)15(4-14-7)10-5(1-16)6(21-10)2-20-22(17,18)19/h3-6,10,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6-,10-/m1/s1 |
InChIKey | InChI | 1.03 | YHDKOVKCJODYNM-OXOINMOOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H]3CO |
SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH]3CO |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H](O3)COP(=O)(O)O)CO)N |
SMILES | OpenEye OEToolkits | 2.0.6 | c1nc(c2c(n1)n(cn2)C3C(C(O3)COP(=O)(O)O)CO)N |