| SpectraBase Spectrum ID |
1anMwCcNW77 |
| Name |
ITP |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
132-06-9 |
| ChEBI ID |
16039 |
| Comments |
100 mM ITP - P-L Biochemicals 526001; 100 % D2O 50 mM sodium phosphate 500 uM sodium azide 500 uM DSS - pH 7.4, temperature 298 K |
| Copyright |
Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Data Source |
Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Mark E. Anderson, John L. Markley. |
| Formula |
C10 H15 N4 O14 P3 |
| IUPAC Name |
[[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid; [[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid |
| InChI |
InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 |
| InChIKey |
HAEJPQIATWHALX-KQYNXXCUSA-N |
| KEGG Compound ID |
C00081 |
| KEGG Pathways |
PATH: map00230 Purine metabolism |
| PubChem Compound ID |
8583 |
| SMILES |
C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O |
| Source File Reference |
bmse000255 |
