IRP
Summary
| Name: | (1S)-1(9-DEAZAHYPOXANTHIN-9YL)1,4-DIDEOXY-1,4-IMINO-D-RIBITOL-5-PHOSPHATE |
| Formula: | C11 H15 N4 O7 P |
| Formal charge: | 0 |
| Formula weight: | 346.233 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | [(2R,3R,4S,5S)-3,4-dihydroxy-5-(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl dihydrogen phosphate |
| OpenEye OEToolkits | 1.5.0 | [(2R,3R,4S,5S)-3,4-dihydroxy-5-(4-oxo-3,5-dihydropyrrolo[4,5-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(OCC3NC(c2c1N=CNC(=O)c1nc2)C(O)C3O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@@H]1[C@@H](CO[P](O)(O)=O)N[C@H]([C@@H]1O)c2c[nH]c3C(=O)NC=Nc23 |
| SMILES | CACTVS | 3.341 | O[CH]1[CH](CO[P](O)(O)=O)N[CH]([CH]1O)c2c[nH]c3C(=O)NC=Nc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1c(c2c([nH]1)C(=O)NC=N2)[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)C3C(C(C(N3)COP(=O)(O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C11H15N4O7P/c16-9-5(2-22-23(19,20)21)15-7(10(9)17)4-1-12-8-6(4)13-3-14-11(8)18/h1,3,5,7,9-10,12,15-17H,2H2,(H,13,14,18)(H2,19,20,21)/t5-,7+,9-,10+/m1/s1 |
| InChIKey | InChI | 1.03 | VJTAXXUIRYOXBT-KUBHLMPHSA-N |
