IMU
Summary
| Name: | PHOSPHORIC ACID MONO-[5-(2-AMINO-4-OXO-4,5-DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-3,4-DIHYDROXY-PYRROLIDIN-2-YLMETHYL] ESTER |
| Synonyms: | MODIFIED QUANOSINE-5-PHOSPHATE |
| Formula: | C11 H16 N5 O7 P |
| Formal charge: | 0 |
| Formula weight: | 361.248 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | [(2R,3R,4S,5S)-5-(2-amino-4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl dihydrogen phosphate |
| OpenEye OEToolkits | 1.5.0 | [(2R,3R,4S,5S)-5-(2-amino-4-oxo-3,5-dihydropyrrolo[4,5-d]pyrimidin-7-yl)-3,4-dihydroxy-pyrrolidin-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(OCC3NC(c2c1N=C(N)NC(=O)c1nc2)C(O)C3O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | NC1=Nc2c([nH]cc2[C@@H]3N[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)C(=O)N1 |
| SMILES | CACTVS | 3.341 | NC1=Nc2c([nH]cc2[CH]3N[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1c(c2c([nH]1)C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](N3)COP(=O)(O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1c(c2c([nH]1)C(=O)NC(=N2)N)C3C(C(C(N3)COP(=O)(O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C11H16N5O7P/c12-11-15-5-3(1-13-7(5)10(19)16-11)6-9(18)8(17)4(14-6)2-23-24(20,21)22/h1,4,6,8-9,13-14,17-18H,2H2,(H2,20,21,22)(H3,12,15,16,19)/t4-,6+,8-,9+/m1/s1 |
| InChIKey | InChI | 1.03 | IQLBECLICFDTTF-PVEDRDFWSA-N |
