FCJ
Summary
Name: | 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl]adenosine |
Formula: | C11 H18 N5 O11 P3 |
Formal charge: | 0 |
Formula weight: | 489.209 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl]adenosine |
OpenEye OEToolkits | 2.0.6 | [[[(2~{R},3~{S},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]methylphosphonic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c3n(C1OC(COP(=O)(O)OP(O)(CP(=O)(O)O)=O)C(C1)O)c2c(c(ncn2)N)n3 |
InChI | InChI | 1.03 | InChI=1S/C11H18N5O11P3/c12-10-9-11(14-3-13-10)16(4-15-9)8-1-6(17)7(26-8)2-25-30(23,24)27-29(21,22)5-28(18,19)20/h3-4,6-8,17H,1-2,5H2,(H,21,22)(H,23,24)(H2,12,13,14)(H2,18,19,20)/t6-,7+,8+/m0/s1 |
InChIKey | InChI | 1.03 | GSNPMYZTZSIIIC-XLPZGREQSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)O3 |
SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)O3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)N |
SMILES | OpenEye OEToolkits | 2.0.6 | c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)N |