GP2
Summary
Name: | PHOSPHOMETHYLPHOSPHONIC ACID GUANOSYL ESTER |
Formula: | C11 H17 N5 O10 P2 |
Formal charge: | 0 |
Formula weight: | 441.228 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | 5'-O-[(S)-hydroxy(phosphonomethyl)phosphoryl]guanosine |
OpenEye OEToolkits | 1.5.0 | [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]methylphosphonic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=P(O)(O)CP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O |
SMILES_CANONICAL | CACTVS | 3.341 | NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O |
SMILES | CACTVS | 3.341 | NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(CP(=O)(O)O)O)O)O)N=C(NC2=O)N |
SMILES | OpenEye OEToolkits | 1.5.0 | c1nc2c(n1C3C(C(C(O3)COP(=O)(CP(=O)(O)O)O)O)O)N=C(NC2=O)N |
InChI | InChI | 1.03 | InChI=1S/C11H17N5O10P2/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(26-10)1-25-28(23,24)3-27(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1 |
InChIKey | InChI | 1.03 | OCJWYBKRHNXUME-KQYNXXCUSA-N |